Mrv1909 12161914322D          

  7  7  0  0  0  0            999 V2000
    1.0170    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.8757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12348

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NN=C(S)S1

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)

> <INCHI_KEY>
GDGIVSREGUOIJZ-UHFFFAOYSA-N

> <FORMULA>
C2H3N3S2

> <MOLECULAR_WEIGHT>
133.19

> <EXACT_MASS>
132.976839457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5365114770469391

> <JCHEM_AVERAGE_POLARIZABILITY>
11.81557537871018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.38107313466666665

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.35019064842516

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.493154860239426

> <JCHEM_PKA_STRONGEST_BASIC>
0.2111210589396775

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
33.046

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12348

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
5-amino-1,3,4-thiadiazole-2-thiol

> <SYNONYMS>
ATT

$$$$