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COMGENEX-ZINC04345980

 MMsINC code: MMs01131460
Type: Neutral
Formula: C20H18F3N3S
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)c1nnc(n1CC=C)-c1cc(ccc1)C
InChI:   InChI=1/C20H18F3N3S/c1-3-10-26-18(16-8-4-6-14(2)11-16)24-25-19(26)27-13-15-7-5-9-17(12-15)20(21,22)23/h3-9,11-12H,1,10,13H2,2H3

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Potential Energy
Epot(MMFF94)=89.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.445 g/mol  logS: -7.98079  SlogP: 6.59492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503291  Sterimol/B1: 2.19377  Sterimol/B2: 3.81738  Sterimol/B3: 4.52343
  Sterimol/B4: 8.45384  Sterimol/L: 19.004 
 
 Surface and Volume Properties
  Accessible surface: 645.381  Positive charged surface: 306.44  Negative charged surface: 338.941  Volume: 351.875
  Hydrophobic surface: 425.044  Hydrophilic surface: 220.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.