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PUBCHEM-ZINC00563054

 MMsINC code: MMs02704225
Type: Neutral
Formula: C14H12F3NO2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C14H12F3NO2S/c1-10-2-8-13(9-3-10)21(19,20)18-12-6-4-11(5-7-12)14(15,16)17/h2-9,18H,1H3

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Potential Energy
Epot(MMFF94)=47.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.315 g/mol  logS: -4.57719  SlogP: 4.12612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131294  Sterimol/B1: 2.60997  Sterimol/B2: 3.5018  Sterimol/B3: 3.6288
  Sterimol/B4: 7.66975  Sterimol/L: 13.3959 
 
 Surface and Volume Properties
  Accessible surface: 493.723  Positive charged surface: 213.226  Negative charged surface: 280.497  Volume: 256.25
  Hydrophobic surface: 307.77  Hydrophilic surface: 185.953
 
 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.