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PUBCHEM-ZINC05933868

 MMsINC code: MMs03451737
Type: Neutral
Formula: C14H9N3OS
SMILES:   S(=O)(c1cccc(N)c1C#N)c1ccccc1C#N
InChI:   InChI=1/C14H9N3OS/c15-8-10-4-1-2-6-13(10)19(18)14-7-3-5-12(17)11(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)=83.1516 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: 0.135681  Sterimol/B1: 2.18381  Sterimol/B2: 4.12574  Sterimol/B3: 5.05757
  Sterimol/B4: 6.09468  Sterimol/L: 11.6817 
 
 Surface and Volume Properties
  Accessible surface: 449.394  Positive charged surface: 232.11  Negative charged surface: 217.285  Volume: 242
  Hydrophobic surface: 252.792  Hydrophilic surface: 196.602
 
 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.