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IFLAB-ZINC04059317

 MMsINC code: MMs02009910
Type: Neutral
Formula: C17H15FN4OS
SMILES:   S(C)c1nnc(n1-c1ccc(F)cc1)CNC(=O)c1ccccc1
InChI:   InChI=1/C17H15FN4OS/c1-24-17-21-20-15(22(17)14-9-7-13(18)8-10-14)11-19-16(23)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=73.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.398 g/mol  logS: -5.36522  SlogP: 3.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12786  Sterimol/B1: 2.2069  Sterimol/B2: 3.14368  Sterimol/B3: 5.23834
  Sterimol/B4: 9.08461  Sterimol/L: 15.9084 
 
 Surface and Volume Properties
  Accessible surface: 584.025  Positive charged surface: 287.353  Negative charged surface: 296.671  Volume: 310.75
  Hydrophobic surface: 460.682  Hydrophilic surface: 123.343
 
 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.