Mrv1909 02272004072D          

 11 10  0  0  0  0            999 V2000
    0.2827   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -0.8220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0124   -0.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    1.2329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    1.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    1.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  1  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03790

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
UCUNFLYVYCGDHP-BYPYZUCNSA-N

> <FORMULA>
C5H11NO4S

> <MOLECULAR_WEIGHT>
181.21

> <EXACT_MASS>
181.040878535

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9722833888337427

> <JCHEM_AVERAGE_POLARIZABILITY>
16.884264278222922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methanesulfonylbutanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-4.458130728269783

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5450527697838594

> <JCHEM_PKA_STRONGEST_BASIC>
8.689360816923253

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
39.09510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03790

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-methionine sulfone

> <SYNONYMS>
(S)-Amino-4-(methylsulphonyl)butyric acid; L-2-amino-4-(methylsulfonyl)butanoic acid; Methionine sulfone; S-dioxymethionine

$$$$