3D structure for 5-amino-1,3,4-thiadiazole-2-thiol (DB12348)

16873
  -OEChem-12161909323D

10 10  0     0  0  0  0  0  0999 V2000
   -0.0423   -1.3279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.3616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.1315    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    1.1468   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -0.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -0.0701   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    0.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    0.9182   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GDGIVSREGUOIJZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-amino-1,3,4-thiadiazole-2-thiol (DB12348)

Structure for 5-amino-1,3,4-thiadiazole-2-thiol (DB12348)