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PUBCHEM-ZINC00155603

 MMsINC code: MMs02635880
Type: Neutral
Formula: C7H8N2S3
SMILES:   s1cccc1\C=N\NC(SC)=S
InChI:   InChI=1/C7H8N2S3/c1-11-7(10)9-8-5-6-3-2-4-12-6/h2-5H,1H3,(H,9,10)/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.353 g/mol  logS: -3.67815  SlogP: 2.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00636945  Sterimol/B1: 2.37488  Sterimol/B2: 2.37523  Sterimol/B3: 2.85294
  Sterimol/B4: 5.22352  Sterimol/L: 13.469 
 
 Surface and Volume Properties
  Accessible surface: 416.697  Positive charged surface: 180.097  Negative charged surface: 236.6  Volume: 189.125
  Hydrophobic surface: 267.246  Hydrophilic surface: 149.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.