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ASINEX-ZINC04860860

 MMsINC code: MMs00387560
Type: Neutral
Formula: C19H20FN3O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1CC(C)C)-c1ccoc1C
InChI:   InChI=1/C19H20FN3O2S/c1-12(2)10-23-18(16-8-9-25-13(16)3)21-22-19(23)26-11-17(24)14-4-6-15(20)7-5-14/h4-9,12H,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -7.22321  SlogP: 4.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539744  Sterimol/B1: 2.39012  Sterimol/B2: 2.42058  Sterimol/B3: 5.32399
  Sterimol/B4: 8.4139  Sterimol/L: 18.4436 
 
 Surface and Volume Properties
  Accessible surface: 622.592  Positive charged surface: 326.733  Negative charged surface: 295.859  Volume: 348
  Hydrophobic surface: 488.797  Hydrophilic surface: 133.795
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.