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OTAVA-ZINC00464505

 MMsINC code: MMs02555189
Type: Neutral
Formula: C13H9F4NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(F)ccc1
InChI:   InChI=1/C13H9F4NO2S/c14-10-4-2-6-12(8-10)21(19,20)18-11-5-1-3-9(7-11)13(15,16)17/h1-8,18H

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Potential Energy
Epot(MMFF94)=43.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.278 g/mol  logS: -4.39825  SlogP: 3.9568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282148  Sterimol/B1: 2.65662  Sterimol/B2: 3.62081  Sterimol/B3: 5.05663
  Sterimol/B4: 5.32364  Sterimol/L: 11.5553 
 
 Surface and Volume Properties
  Accessible surface: 469.209  Positive charged surface: 171.4  Negative charged surface: 297.809  Volume: 241.375
  Hydrophobic surface: 285.803  Hydrophilic surface: 183.406
 
 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.