Mrv1909 03042018252D          

 15 16  0  0  0  0            999 V2000
   -2.2628   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.5503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -0.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.6273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    0.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.5503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -0.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    0.0235    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    0.7772    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
DB15624

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NN=C(SC2=NC=C(S2)[N+]([O-])=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)

> <INCHI_KEY>
NQQBNZBOOHHVQP-UHFFFAOYSA-N

> <FORMULA>
C5H3N5O2S3

> <MOLECULAR_WEIGHT>
261.29

> <EXACT_MASS>
260.944887879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3350610964657502

> <JCHEM_AVERAGE_POLARIZABILITY>
22.176652557879226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.9256383650000002

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.110443919669079

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22067330175291827

> <JCHEM_POLAR_SURFACE_AREA>
107.83000000000001

> <JCHEM_REFRACTIVITY>
57.882400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Halicin

> <SYNONYMS>
2-amino-5-[(5-nitro-2-thiazolyl)thio]-1,3,4-thiadiazole

$$$$