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IFLAB-ZINC04070064

 MMsINC code: MMs02011927
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CC(CC2)C)c1C#N
InChI:   InChI=1/C17H15ClN2OS/c1-10-6-7-15-12(8-10)13(9-19)17(22-15)20-16(21)11-4-2-3-5-14(11)18/h2-5,10H,6-8H2,1H3,(H,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=78.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -6.00913  SlogP: 4.65022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132811  Sterimol/B1: 2.79154  Sterimol/B2: 3.10544  Sterimol/B3: 4.54659
  Sterimol/B4: 5.86102  Sterimol/L: 17.3534 
 
 Surface and Volume Properties
  Accessible surface: 548.672  Positive charged surface: 300.389  Negative charged surface: 248.283  Volume: 301
  Hydrophobic surface: 438.731  Hydrophilic surface: 109.941
 
 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.