Mrv1909 12271913392D          

  7  6  0  0  0  0            999 V2000
   -0.3546    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3592    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.2379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  6  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03275

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1

> <INCHI_KEY>
YEDNBEGNKOANMB-REOHCLBHSA-N

> <FORMULA>
C3H8N2OS

> <MOLECULAR_WEIGHT>
120.173

> <EXACT_MASS>
120.035733578

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9224223400878906

> <JCHEM_AVERAGE_POLARIZABILITY>
11.809892166597372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfanylpropanamide

> <JCHEM_LOGP>
-1.4212043827229524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.5558013814274

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98160750758387

> <JCHEM_PKA_STRONGEST_BASIC>
8.081761040640771

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
30.0458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03275

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cysteinamide

> <SYNONYMS>
2-amino-3-mercapto-propionamide; L-Cysteinamide

$$$$