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PUBCHEM-ZINC05905259

 MMsINC code: MMs03438043
Type: Neutral
Formula: C11H8N2O2S
SMILES:   S(=O)(=O)(NC#N)c1c2c(ccc1)cccc2
InChI:   InChI=1/C11H8N2O2S/c12-8-13-16(14,15)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.96688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.263 g/mol  logS: -3.53407  SlogP: 1.59918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145566  Sterimol/B1: 3.28715  Sterimol/B2: 3.90143  Sterimol/B3: 4.39562
  Sterimol/B4: 6.62715  Sterimol/L: 10.4206 
 
 Surface and Volume Properties
  Accessible surface: 396.505  Positive charged surface: 171.999  Negative charged surface: 215.624  Volume: 199.625
  Hydrophobic surface: 241.467  Hydrophilic surface: 155.038
 
 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.