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ASINEX-ZINC01342523

 MMsINC code: MMs00240410
Type: Neutral
Formula: C20H20FN3OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C20H20FN3OS/c1-20(2,3)19-23-16-7-5-4-6-15(16)18(24-19)26-12-17(25)22-14-10-8-13(21)9-11-14/h4-11H,12H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=81.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -6.35609  SlogP: 4.7972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326153  Sterimol/B1: 2.37608  Sterimol/B2: 2.75493  Sterimol/B3: 4.86636
  Sterimol/B4: 9.37687  Sterimol/L: 17.8632 
 
 Surface and Volume Properties
  Accessible surface: 638.356  Positive charged surface: 359.607  Negative charged surface: 273.213  Volume: 345.375
  Hydrophobic surface: 495.217  Hydrophilic surface: 143.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.