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ENAMINE-ZINC04221257

 MMsINC code: MMs01536506
Type: Neutral
Formula: C18H16FN3OS
SMILES:   S(CC(=O)NCc1ccc(F)cc1)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C18H16FN3OS/c1-12-21-16-5-3-2-4-15(16)18(22-12)24-11-17(23)20-10-13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=51.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.41 g/mol  logS: -5.69482  SlogP: 3.75222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310426  Sterimol/B1: 2.09298  Sterimol/B2: 3.61922  Sterimol/B3: 3.61936
  Sterimol/B4: 8.13024  Sterimol/L: 19.0977 
 
 Surface and Volume Properties
  Accessible surface: 611.801  Positive charged surface: 342.066  Negative charged surface: 264.425  Volume: 314.75
  Hydrophobic surface: 494.556  Hydrophilic surface: 117.245
 
 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.