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IFLAB-ZINC04070065

 MMsINC code: MMs02011928
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-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3672 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: 0.0132875  Sterimol/B1: 2.78971  Sterimol/B2: 3.10832  Sterimol/B3: 4.54707
  Sterimol/B4: 5.86045  Sterimol/L: 17.3528 
 
 Surface and Volume Properties
  Accessible surface: 549.997  Positive charged surface: 301.471  Negative charged surface: 248.526  Volume: 301.125
  Hydrophobic surface: 440.065  Hydrophilic surface: 109.932
 
 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.