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ASINEX-ZINC00832566

 MMsINC code: MMs00185890
Type: Neutral
Formula: C20H17ClN2O2S
SMILES:   Clc1ccccc1CSc1nc(cc(OCC(=O)c2ccccc2)n1)C
InChI:   InChI=1/C20H17ClN2O2S/c1-14-11-19(25-12-18(24)15-7-3-2-4-8-15)23-20(22-14)26-13-16-9-5-6-10-17(16)21/h2-11H,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=53.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.887 g/mol  logS: -7.18735  SlogP: 5.25882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617242  Sterimol/B1: 2.15214  Sterimol/B2: 3.6332  Sterimol/B3: 4.73655
  Sterimol/B4: 12.5347  Sterimol/L: 14.8474 
 
 Surface and Volume Properties
  Accessible surface: 652.663  Positive charged surface: 321.119  Negative charged surface: 331.544  Volume: 353.5
  Hydrophobic surface: 541.903  Hydrophilic surface: 110.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.