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PUBCHEM-ZINC02041630

 MMsINC code: MMs02863219
Type: Neutral
Formula: C9H7N3OS
SMILES:   S1(=O)(=N\C(=N/C#N)\c2c1cccc2)C
InChI:   InChI=1/C9H7N3OS/c1-14(13)8-5-3-2-4-7(8)9(12-14)11-6-10/h2-5H,1H3/b11-9+/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -2.50405  SlogP: 1.48968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095582  Sterimol/B1: 2.44903  Sterimol/B2: 4.45781  Sterimol/B3: 4.65
  Sterimol/B4: 5.03397  Sterimol/L: 10.4904 
 
 Surface and Volume Properties
  Accessible surface: 372.683  Positive charged surface: 172.46  Negative charged surface: 200.223  Volume: 177.375
  Hydrophobic surface: 216.6  Hydrophilic surface: 156.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.