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CHEMDIV-ZINC07005591

 MMsINC code: MMs01070896
Type: Neutral
Formula: C18H17ClN2O3S
SMILES:   Clc1ccc(NS(=O)(=O)c2cc(ccc2CC)-c2onc(c2)C)cc1
InChI:   InChI=1/C18H17ClN2O3S/c1-3-13-4-5-14(17-10-12(2)20-24-17)11-18(13)25(22,23)21-16-8-6-15(19)7-9-16/h4-11,21H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=80.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -5.81162  SlogP: 4.66659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984982  Sterimol/B1: 2.09359  Sterimol/B2: 3.52925  Sterimol/B3: 4.41463
  Sterimol/B4: 11.3897  Sterimol/L: 14.9855 
 
 Surface and Volume Properties
  Accessible surface: 592.669  Positive charged surface: 278.27  Negative charged surface: 314.4  Volume: 328.25
  Hydrophobic surface: 475.803  Hydrophilic surface: 116.866
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.