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ASINEX-ZINC00029670

 MMsINC code: MMs00059887
Type: Neutral
Formula: C12H9F2NO2S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1)c1ccc(F)cc1
InChI:   InChI=1/C12H9F2NO2S/c13-9-4-6-12(7-5-9)18(16,17)15-11-3-1-2-10(14)8-11/h1-8,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.271 g/mol  logS: -3.63668  SlogP: 2.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265468  Sterimol/B1: 2.44297  Sterimol/B2: 3.43003  Sterimol/B3: 5.50071
  Sterimol/B4: 5.63864  Sterimol/L: 11.0828 
 
 Surface and Volume Properties
  Accessible surface: 430.083  Positive charged surface: 188.402  Negative charged surface: 241.681  Volume: 219
  Hydrophobic surface: 349.9  Hydrophilic surface: 80.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.