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ASINEX-ZINC04130054

 MMsINC code: MMs00307249
Type: Neutral
Formula: C23H19FN2S
SMILES:   S(Cc1ccccc1)c1nc(nc2c1cc(cc2)CC)-c1ccc(F)cc1
InChI:   InChI=1/C23H19FN2S/c1-2-16-8-13-21-20(14-16)23(27-15-17-6-4-3-5-7-17)26-22(25-21)18-9-11-19(24)12-10-18/h3-14H,2,15H2,1H3

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Potential Energy
Epot(MMFF94)=68.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.483 g/mol  logS: -9.20476  SlogP: 6.55697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618543  Sterimol/B1: 2.52944  Sterimol/B2: 2.68057  Sterimol/B3: 4.5622
  Sterimol/B4: 13.138  Sterimol/L: 15.2289 
 
 Surface and Volume Properties
  Accessible surface: 664.504  Positive charged surface: 345.832  Negative charged surface: 305.696  Volume: 360.75
  Hydrophobic surface: 582.089  Hydrophilic surface: 82.415
 
 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.