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COMGENEX-ZINC04357259

 MMsINC code: MMs01132248
Type: Neutral
Formula: C20H18F3N3OS
SMILES:   S(Cc1ccc(cc1)C(F)(F)F)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18F3N3OS/c1-3-12-26-18(15-6-10-17(27-2)11-7-15)24-25-19(26)28-13-14-4-8-16(9-5-14)20(21,22)23/h3-11H,1,12-13H2,2H3

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Potential Energy
Epot(MMFF94)=99.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.444 g/mol  logS: -7.55725  SlogP: 6.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279156  Sterimol/B1: 3.05386  Sterimol/B2: 3.40849  Sterimol/B3: 3.67945
  Sterimol/B4: 6.77454  Sterimol/L: 21.5562 
 
 Surface and Volume Properties
  Accessible surface: 657.27  Positive charged surface: 338.066  Negative charged surface: 319.204  Volume: 357.875
  Hydrophobic surface: 428.052  Hydrophilic surface: 229.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.