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MAYBRIDGE-ZINC00151675

 MMsINC code: MMs02141881
Type: Neutral
Formula: C13H10N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)c1ccccc1
InChI:   InChI=1/C13H10N2O2S/c14-10-11-6-8-12(9-7-11)15-18(16,17)13-4-2-1-3-5-13/h1-9,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9591 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: 0.16833  Sterimol/B1: 2.75106  Sterimol/B2: 3.35768  Sterimol/B3: 3.74739
  Sterimol/B4: 6.70106  Sterimol/L: 12.9668 
 
 Surface and Volume Properties
  Accessible surface: 451.652  Positive charged surface: 224.54  Negative charged surface: 227.113  Volume: 232.875
  Hydrophobic surface: 292.067  Hydrophilic surface: 159.585
 
 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.