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COMGENEX-ZINC04346169

 MMsINC code: MMs01131541
Type: Neutral
Formula: C19H17F2N3OS
SMILES:   S(Cc1cc(F)ccc1F)c1nnc(n1CC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17F2N3OS/c1-3-10-24-18(13-4-7-16(25-2)8-5-13)22-23-19(24)26-12-14-11-15(20)6-9-17(14)21/h3-9,11H,1,10,12H2,2H3

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Potential Energy
Epot(MMFF94)=79.6106 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: 0.0335894  Sterimol/B1: 3.03666  Sterimol/B2: 3.5376  Sterimol/B3: 3.55714
  Sterimol/B4: 6.80858  Sterimol/L: 20.3636 
 
 Surface and Volume Properties
  Accessible surface: 619.544  Positive charged surface: 348.792  Negative charged surface: 270.752  Volume: 336.75
  Hydrophobic surface: 494.904  Hydrophilic surface: 124.64
 
 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.