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IFLAB-ZINC05268336

 MMsINC code: MMs02089037
Type: Neutral
Formula: C18H17FN2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)Cc1ccc(F)cc1)C
InChI:   InChI=1/C18H17FN2OS/c1-11-2-7-14-15(10-20)18(23-16(14)8-11)21-17(22)9-12-3-5-13(19)6-4-12/h3-6,11H,2,7-9H2,1H3,(H,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.411 g/mol  logS: -5.63129  SlogP: 4.06479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445659  Sterimol/B1: 2.39124  Sterimol/B2: 3.53106  Sterimol/B3: 3.75978
  Sterimol/B4: 8.2511  Sterimol/L: 17.0925 
 
 Surface and Volume Properties
  Accessible surface: 578.222  Positive charged surface: 348.445  Negative charged surface: 229.777  Volume: 306.75
  Hydrophobic surface: 457.304  Hydrophilic surface: 120.918
 
 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.