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PUBCHEM-ZINC05933866

 MMsINC code: MMs03451735
Type: Neutral
Formula: C14H9N3S
SMILES:   S(c1cccc(N)c1C#N)c1ccccc1C#N
InChI:   InChI=1/C14H9N3S/c15-8-10-4-1-2-6-13(10)18-14-7-3-5-12(17)11(14)9-16/h1-7H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7967 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: 0.189916  Sterimol/B1: 2.42631  Sterimol/B2: 2.56214  Sterimol/B3: 5.42513
  Sterimol/B4: 5.73005  Sterimol/L: 12.4008 
 
 Surface and Volume Properties
  Accessible surface: 458.717  Positive charged surface: 224.677  Negative charged surface: 234.04  Volume: 237.25
  Hydrophobic surface: 256.722  Hydrophilic surface: 201.995
 
 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.