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OTAVA-ZINC05548927

 MMsINC code: MMs02599666
Type: Neutral
Formula: C7H9N3S2
SMILES:   s1cccc1\C=N/N=C(/S)\NC
InChI:   InChI=1/C7H9N3S2/c1-8-7(11)10-9-5-6-3-2-4-12-6/h2-5H,1H3,(H2,8,10,11)/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.302 g/mol  logS: -2.71611  SlogP: 1.5872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077891  Sterimol/B1: 2.37457  Sterimol/B2: 2.37543  Sterimol/B3: 3.43849
  Sterimol/B4: 5.10004  Sterimol/L: 12.5382 
 
 Surface and Volume Properties
  Accessible surface: 394.421  Positive charged surface: 238.562  Negative charged surface: 155.859  Volume: 179.5
  Hydrophobic surface: 279.689  Hydrophilic surface: 114.732
 
 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.