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PUBCHEM-ZINC05933129

 MMsINC code: MMs03451070
Type: Neutral
Formula: C14H9N3S
SMILES:   S(c1cccc(N)c1C#N)c1cc(ccc1)C#N
InChI:   InChI=1/C14H9N3S/c15-8-10-3-1-4-11(7-10)18-14-6-2-5-13(17)12(14)9-16/h1-7H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.313 g/mol  logS: -4.65288  SlogP: 3.16337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128538  Sterimol/B1: 2.45726  Sterimol/B2: 4.59554  Sterimol/B3: 4.66133
  Sterimol/B4: 6.2545  Sterimol/L: 13.2278 
 
 Surface and Volume Properties
  Accessible surface: 467.505  Positive charged surface: 235.396  Negative charged surface: 232.108  Volume: 239
  Hydrophobic surface: 242.18  Hydrophilic surface: 225.325
 
 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.