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ASINEX-ZINC00089616

 MMsINC code: MMs00073122
Type: Neutral
Formula: C13H11F3N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(N)cc1
InChI:   InChI=1/C13H11F3N2O2S/c14-13(15,16)9-2-1-3-11(8-9)18-21(19,20)12-6-4-10(17)5-7-12/h1-8,18H,17H2

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Potential Energy
Epot(MMFF94)=54.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.303 g/mol  logS: -3.82415  SlogP: 3.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24813  Sterimol/B1: 2.53485  Sterimol/B2: 4.70627  Sterimol/B3: 4.81366
  Sterimol/B4: 5.32505  Sterimol/L: 11.8121 
 
 Surface and Volume Properties
  Accessible surface: 487.711  Positive charged surface: 214.827  Negative charged surface: 272.884  Volume: 248
  Hydrophobic surface: 241.56  Hydrophilic surface: 246.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.