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COMGENEX-ZINC04345965

 MMsINC code: MMs01131454
Type: Neutral
Formula: C19H17F2N3OS
SMILES:   S(Cc1cccc(F)c1F)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17F2N3OS/c1-3-11-24-18(13-7-9-15(25-2)10-8-13)22-23-19(24)26-12-14-5-4-6-16(20)17(14)21/h3-10H,1,11-12H2,2H3

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Potential Energy
Epot(MMFF94)=83.1874 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: 0.0338467  Sterimol/B1: 3.02776  Sterimol/B2: 3.58367  Sterimol/B3: 3.73728
  Sterimol/B4: 6.82439  Sterimol/L: 20.3625 
 
 Surface and Volume Properties
  Accessible surface: 624.364  Positive charged surface: 353.221  Negative charged surface: 271.143  Volume: 336.875
  Hydrophobic surface: 498.973  Hydrophilic surface: 125.391
 
 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.