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ASINEX-ZINC00815187

 MMsINC code: MMs00178226
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1ccccc1-c1onc(c1)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C19H14ClN3O2S/c20-14-7-3-1-6-12(14)16-9-15(23-25-16)18(24)22-19-13(10-21)11-5-2-4-8-17(11)26-19/h1,3,6-7,9H,2,4-5,8H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=89.5513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -6.68836  SlogP: 5.05922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173381  Sterimol/B1: 2.17788  Sterimol/B2: 2.95543  Sterimol/B3: 4.25489
  Sterimol/B4: 6.85498  Sterimol/L: 19.8655 
 
 Surface and Volume Properties
  Accessible surface: 615.865  Positive charged surface: 320.075  Negative charged surface: 295.79  Volume: 333.625
  Hydrophobic surface: 480.66  Hydrophilic surface: 135.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.