Mrv0541 02231216542D          

  8  7  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  RAD  1   4   2
M  END
> <DATABASE_ID>
DB03382

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6NO3S/c4-2(1-8-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=KLKIIDDWGJYRSN-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.783862624921316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.006838753

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-amino-2-carboxyethane]sulfinyl

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-3.214487488740718

> <ALOGPS_LOGS>
0.54

> <JCHEM_MASS>
136.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4223412553563022

> <JCHEM_PKA_STRONGEST_BASIC>
8.382250509442912

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
28.878800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-2-carboxyethanesulfinyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Oxy Cysteine

$$$$