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IFLAB-ZINC04070053

 MMsINC code: MMs02011916
Type: Neutral
Formula: C17H15FN2OS
SMILES:   s1c2c(CC(CC2)C)c(C#N)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C17H15FN2OS/c1-10-2-7-15-13(8-10)14(9-19)17(22-15)20-16(21)11-3-5-12(18)6-4-11/h3-6,10H,2,7-8H2,1H3,(H,20,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2149 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: 0.013175  Sterimol/B1: 2.79144  Sterimol/B2: 3.10522  Sterimol/B3: 4.51974
  Sterimol/B4: 5.12941  Sterimol/L: 17.6291 
 
 Surface and Volume Properties
  Accessible surface: 535.784  Positive charged surface: 303.201  Negative charged surface: 232.583  Volume: 289.375
  Hydrophobic surface: 417.665  Hydrophilic surface: 118.119
 
 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.