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CHEMDIV-ZINC02455829

 MMsINC code: MMs00875943
Type: Neutral
Formula: C17H15ClN2O3S
SMILES:   Clc1cc(NS(=O)(=O)c2c3c(nccc3)c(OCC)cc2)ccc1
InChI:   InChI=1/C17H15ClN2O3S/c1-2-23-15-8-9-16(14-7-4-10-19-17(14)15)24(21,22)20-13-6-3-5-12(18)11-13/h3-11,20H,2H2,1H3

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Potential Energy
Epot(MMFF94)=72.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.837 g/mol  logS: -4.74714  SlogP: 4.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205835  Sterimol/B1: 4.14724  Sterimol/B2: 4.64194  Sterimol/B3: 5.23268
  Sterimol/B4: 7.56113  Sterimol/L: 13.2495 
 
 Surface and Volume Properties
  Accessible surface: 564.695  Positive charged surface: 303.342  Negative charged surface: 259.681  Volume: 310.5
  Hydrophobic surface: 444.596  Hydrophilic surface: 120.099
 
 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.