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COMGENEX-ZINC04357271

 MMsINC code: MMs01132252
Type: Neutral
Formula: C19H17F2N3OS
SMILES:   S(Cc1c(F)cccc1F)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17F2N3OS/c1-3-11-24-18(13-7-9-14(25-2)10-8-13)22-23-19(24)26-12-15-16(20)5-4-6-17(15)21/h3-10H,1,11-12H2,2H3

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Potential Energy
Epot(MMFF94)=75.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.427 g/mol  logS: -7.09066  SlogP: 5.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339671  Sterimol/B1: 3.0341  Sterimol/B2: 3.54454  Sterimol/B3: 3.79004
  Sterimol/B4: 6.81255  Sterimol/L: 20.3625 
 
 Surface and Volume Properties
  Accessible surface: 621.87  Positive charged surface: 351.88  Negative charged surface: 269.99  Volume: 337.875
  Hydrophobic surface: 497.45  Hydrophilic surface: 124.42
 
 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.