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IFLAB-ZINC04075649

 MMsINC code: MMs02012940
Type: Neutral
Formula: C17H15FN2OS
SMILES:   s1c2c(CC(CC2)C)c(C#N)c1NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C17H15FN2OS/c1-10-5-6-15-13(7-10)14(9-19)17(22-15)20-16(21)11-3-2-4-12(18)8-11/h2-4,8,10H,5-7H2,1H3,(H,20,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=65.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.384 g/mol  logS: -5.56982  SlogP: 4.13592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132316  Sterimol/B1: 2.79062  Sterimol/B2: 3.10637  Sterimol/B3: 4.51034
  Sterimol/B4: 5.13409  Sterimol/L: 17.3584 
 
 Surface and Volume Properties
  Accessible surface: 537.221  Positive charged surface: 304.229  Negative charged surface: 232.993  Volume: 290.75
  Hydrophobic surface: 418.918  Hydrophilic surface: 118.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.