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COMGENEX-ZINC04356763

 MMsINC code: MMs01132200
Type: Neutral
Formula: C20H18F3N3OS
SMILES:   S(Cc1ccccc1C(F)(F)F)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18F3N3OS/c1-3-12-26-18(14-8-10-16(27-2)11-9-14)24-25-19(26)28-13-15-6-4-5-7-17(15)20(21,22)23/h3-11H,1,12-13H2,2H3

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Potential Energy
Epot(MMFF94)=103.869 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: 0.0446997  Sterimol/B1: 3.46682  Sterimol/B2: 3.7097  Sterimol/B3: 4.01598
  Sterimol/B4: 7.16199  Sterimol/L: 20.3282 
 
 Surface and Volume Properties
  Accessible surface: 644.98  Positive charged surface: 341.827  Negative charged surface: 303.153  Volume: 358.75
  Hydrophobic surface: 441.765  Hydrophilic surface: 203.215
 
 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.