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ASINEX-ZINC00151695

 MMsINC code: MMs00082947
Type: Neutral
Formula: C13H9FN2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)c1ccc(F)cc1
InChI:   InChI=1/C13H9FN2O2S/c14-11-3-7-13(8-4-11)19(17,18)16-12-5-1-10(9-15)2-6-12/h1-8,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.291 g/mol  logS: -3.69263  SlogP: 2.49818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226123  Sterimol/B1: 2.43314  Sterimol/B2: 4.25421  Sterimol/B3: 5.14201
  Sterimol/B4: 5.32376  Sterimol/L: 12.7731 
 
 Surface and Volume Properties
  Accessible surface: 458.66  Positive charged surface: 210.167  Negative charged surface: 248.494  Volume: 232.75
  Hydrophobic surface: 299.806  Hydrophilic surface: 158.854
 
 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.