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ENAMINE-ZINC03305949

 MMsINC code: MMs01361143
Type: Neutral
Formula: C13H8F2N2O2S
SMILES:   S(=O)(=O)(Nc1ccccc1C#N)c1cc(F)c(F)cc1
InChI:   InChI=1/C13H8F2N2O2S/c14-11-6-5-10(7-12(11)15)20(18,19)17-13-4-2-1-3-9(13)8-16/h1-7,17H

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Potential Energy
Epot(MMFF94)=45.4828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.281 g/mol  logS: -3.98761  SlogP: 2.63728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296716  Sterimol/B1: 3.2739  Sterimol/B2: 3.6834  Sterimol/B3: 5.10924
  Sterimol/B4: 6.22625  Sterimol/L: 10.9196 
 
 Surface and Volume Properties
  Accessible surface: 454.984  Positive charged surface: 185.163  Negative charged surface: 269.822  Volume: 235.375
  Hydrophobic surface: 312.071  Hydrophilic surface: 142.913
 
 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.