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ASINEX-ZINC01350505

 MMsINC code: MMs00242761
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1cccc(Nc2ncc(cc2)C(=O)NCc2sccc2)c1C
InChI:   InChI=1/C18H16ClN3OS/c1-12-15(19)5-2-6-16(12)22-17-8-7-13(10-20-17)18(23)21-11-14-4-3-9-24-14/h2-10H,11H2,1H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=73.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -4.67378  SlogP: 5.04492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342987  Sterimol/B1: 3.20471  Sterimol/B2: 4.04652  Sterimol/B3: 4.81167
  Sterimol/B4: 5.89584  Sterimol/L: 17.4164 
 
 Surface and Volume Properties
  Accessible surface: 611.142  Positive charged surface: 310.26  Negative charged surface: 300.881  Volume: 324.25
  Hydrophobic surface: 544.58  Hydrophilic surface: 66.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.