Mrv0541 02231217382D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04370

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
NOKPBJYHPHHWAN-REOHCLBHSA-N

> <FORMULA>
C3H7NO5S2

> <MOLECULAR_WEIGHT>
201.221

> <EXACT_MASS>
200.976563719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0101392930691167

> <JCHEM_AVERAGE_POLARIZABILITY>
16.764815744272703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(sulfosulfanyl)propanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.348351581435501

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1699046078189743

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8719924638681862

> <JCHEM_PKA_STRONGEST_BASIC>
8.989135848858341

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
38.642100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04370

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-sulphocysteine

> <SYNONYMS>
Cysteine-S-sulfate; Cysteine-S-sulfonate; Cysteinyl-S-sulfonate; Cysteinyl-S-sulfonic acid; L-cysteine S-sulfate; S-sulfo-L-cysteine; S-sulfocysteine; S-sulpho-L-cysteine

$$$$