Mrv1909 09142018522D          

  9  8  0  0  0  0            999 V2000
    0.7212   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -0.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.1984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15832

> <DATABASE_NAME>
drugbank

> <SMILES>
CSCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
ONFOSYPQQXJWGS-UHFFFAOYSA-N

> <FORMULA>
C5H10O3S

> <MOLECULAR_WEIGHT>
150.19

> <EXACT_MASS>
150.035065356

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989360070684264

> <JCHEM_AVERAGE_POLARIZABILITY>
15.070653432254637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.17959886033333355

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.256669721890013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.027423694793904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8095547257712563

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.92850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15832

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desmeninol

> <SYNONYMS>
2-Hydroxy-4-(methylthio) butanoic acid; 2-Hydroxy-4-(methylthio)butanoic acid; alpha-Hydroxy-gamma-(methylmercapto)butyric acid; alpha-Hydroxy-gamma-(methylthio)butyric acid; Desmeninol; DL-2-hydroxy-4-(methylthio)-butyric acid; Methionine hydroxy analog

> <SALTS>
Desmeninol calcium

$$$$