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ASINEX-ZINC04161524

 MMsINC code: MMs00312749
Type: Neutral
Formula: C17H17ClN4O2S2
SMILES:   Clc1ccccc1NC(=O)CSc1nnc(n1CCOC)-c1sccc1
InChI:   InChI=1/C17H17ClN4O2S2/c1-24-9-8-22-16(14-7-4-10-25-14)20-21-17(22)26-11-15(23)19-13-6-3-2-5-12(13)18/h2-7,10H,8-9,11H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=82.3862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.934 g/mol  logS: -6.6821  SlogP: 4.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142902  Sterimol/B1: 2.36775  Sterimol/B2: 2.41127  Sterimol/B3: 3.5337
  Sterimol/B4: 9.26838  Sterimol/L: 19.954 
 
 Surface and Volume Properties
  Accessible surface: 658.386  Positive charged surface: 362.562  Negative charged surface: 295.824  Volume: 355.375
  Hydrophobic surface: 545.968  Hydrophilic surface: 112.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.