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PUBCHEM-ZINC05932918

 MMsINC code: MMs03450860
Type: Neutral
Formula: C14H9N3OS
SMILES:   S(=O)(c1cccc(N)c1C#N)c1ccc(cc1)C#N
InChI:   InChI=1/C14H9N3OS/c15-8-10-4-6-11(7-5-10)19(18)14-3-1-2-13(17)12(14)9-16/h1-7H,17H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.312 g/mol  logS: -3.92165  SlogP: 2.17887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140383  Sterimol/B1: 2.44711  Sterimol/B2: 3.36997  Sterimol/B3: 4.76738
  Sterimol/B4: 6.47356  Sterimol/L: 13.3158 
 
 Surface and Volume Properties
  Accessible surface: 463.535  Positive charged surface: 237.439  Negative charged surface: 226.096  Volume: 243.375
  Hydrophobic surface: 236.967  Hydrophilic surface: 226.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.