
  Mrv0541 02231219192D          

 10  9  0  0  0  0            999 V2000
   16.8167   -6.2291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9600   -4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5313   -6.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2456   -2.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8167   -3.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5313   -4.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8167   -5.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5313   -4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1022   -6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2456   -3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000428

> <DATABASE_NAME>
M2MDB

> <SMILES>
CS(=O)CCC(N)C(O)=O

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

> <INCHI_KEY>
QEFRNWWLZKMPFJ-UHFFFAOYSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.211

> <EXACT_MASS>
165.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.041532251037058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-methanesulfinylbutanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.565261464903274

> <ALOGPS_LOGS>
-0.49

> <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>
80.39

> <JCHEM_REFRACTIVITY>
39.3427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DL-methionine sulfoxide

> <JCHEM_VEBER_RULE>
0

$$$$
