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IBS-ZINC00037385

 MMsINC code: MMs01728558
Type: Neutral
Formula: C17H15FN2OS
SMILES:   s1c2c(CCCCC2)c(C#N)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C17H15FN2OS/c18-12-8-6-11(7-9-12)16(21)20-17-14(10-19)13-4-2-1-3-5-15(13)22-17/h6-9H,1-5H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=81.5785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.384 g/mol  logS: -5.56982  SlogP: 4.28002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200494  Sterimol/B1: 2.72404  Sterimol/B2: 2.93465  Sterimol/B3: 3.25267
  Sterimol/B4: 6.98166  Sterimol/L: 17.0586 
 
 Surface and Volume Properties
  Accessible surface: 524.79  Positive charged surface: 295.559  Negative charged surface: 229.232  Volume: 285.875
  Hydrophobic surface: 430.816  Hydrophilic surface: 93.974
 
 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.