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PUBCHEM-ZINC00611095

 MMsINC code: MMs02712613
Type: Neutral
Formula: C12H9F2NO2S
SMILES:   S(=O)(=O)(Nc1c(F)cccc1F)c1ccccc1
InChI:   InChI=1/C12H9F2NO2S/c13-10-7-4-8-11(14)12(10)15-18(16,17)9-5-2-1-3-6-9/h1-8,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3461 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: 0.229707  Sterimol/B1: 2.4019  Sterimol/B2: 3.47086  Sterimol/B3: 4.25826
  Sterimol/B4: 6.58186  Sterimol/L: 11.3884 
 
 Surface and Volume Properties
  Accessible surface: 425.637  Positive charged surface: 196.881  Negative charged surface: 228.756  Volume: 217.25
  Hydrophobic surface: 348.13  Hydrophilic surface: 77.507
 
 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.