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ASINEX-ZINC00272053

 MMsINC code: MMs00104809
Type: Neutral
Formula: C17H13FN2OS
SMILES:   s1c(cnc1NC(=O)c1ccccc1)Cc1ccc(F)cc1
InChI:   InChI=1/C17H13FN2OS/c18-14-8-6-12(7-9-14)10-15-11-19-17(22-15)20-16(21)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=61.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.368 g/mol  logS: -5.07707  SlogP: 4.12527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622997  Sterimol/B1: 3.6632  Sterimol/B2: 3.67125  Sterimol/B3: 4.52472
  Sterimol/B4: 4.62605  Sterimol/L: 17.1391 
 
 Surface and Volume Properties
  Accessible surface: 549.065  Positive charged surface: 286.731  Negative charged surface: 262.334  Volume: 282.875
  Hydrophobic surface: 487.363  Hydrophilic surface: 61.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.