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ASINEX-ZINC04998116

 MMsINC code: MMs00427467
Type: Neutral
Formula: C15H12ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C(NC(=O)c1sccc1)C
InChI:   InChI=1/C15H12ClN3O2S/c1-9(17-14(20)12-3-2-8-22-12)15-18-13(19-21-15)10-4-6-11(16)7-5-10/h2-9H,1H3,(H,17,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.799 g/mol  logS: -5.96593  SlogP: 4.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595872  Sterimol/B1: 2.19721  Sterimol/B2: 2.48636  Sterimol/B3: 4.92911
  Sterimol/B4: 7.03938  Sterimol/L: 18.9514 
 
 Surface and Volume Properties
  Accessible surface: 567.469  Positive charged surface: 239.555  Negative charged surface: 327.915  Volume: 286.625
  Hydrophobic surface: 459.743  Hydrophilic surface: 107.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.