11869257
  Mrv0541 07191216352D          

 21 20  0  0  1  0            999 V2000
    2.3645   -1.4438    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -0.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -0.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    0.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  1  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
M2MDB003507

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C([H])([H])[S@](=O)C([H])([H])C([H])([H])[C@@]([H])(C([O-])=O)[N+]([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1

> <INCHI_KEY>
QEFRNWWLZKMPFJ-MFXDVPHUSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.211

> <EXACT_MASS>
165.045963913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.10349950021895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-azaniumyl-4-[(S)-methanesulfinyl]butanoate

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-4.565261464903274

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416965946301604

> <JCHEM_PKA_STRONGEST_BASIC>
9.11365628931558

> <JCHEM_POLAR_SURFACE_AREA>
84.84

> <JCHEM_REFRACTIVITY>
61.47260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-methionine (S)-S-oxide

> <JCHEM_VEBER_RULE>
0

$$$$
