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CHEMSTAR-ZINC00155041

 MMsINC code: MMs01073257
Type: Neutral
Formula: C13H10N2O2S
SMILES:   S(=O)(=O)(Nc1ccccc1C#N)c1ccccc1
InChI:   InChI=1/C13H10N2O2S/c14-10-11-6-4-5-9-13(11)15-18(16,17)12-7-2-1-3-8-12/h1-9,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -3.39765  SlogP: 2.35908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294655  Sterimol/B1: 3.06637  Sterimol/B2: 3.17636  Sterimol/B3: 5.63666
  Sterimol/B4: 6.15701  Sterimol/L: 10.9531 
 
 Surface and Volume Properties
  Accessible surface: 445.261  Positive charged surface: 204.684  Negative charged surface: 240.577  Volume: 230.375
  Hydrophobic surface: 301.726  Hydrophilic surface: 143.535
 
 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.