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CHEMDIV-ZINC04563029

 MMsINC code: MMs00937140
Type: Neutral
Formula: C18H17ClN2O3S
SMILES:   Clc1ccc(cc1)CNS(=O)(=O)c1c2c(nccc2)c(OCC)cc1
InChI:   InChI=1/C18H17ClN2O3S/c1-2-24-16-9-10-17(15-4-3-11-20-18(15)16)25(22,23)21-12-13-5-7-14(19)8-6-13/h3-11,21H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=58.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -4.69118  SlogP: 4.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122482  Sterimol/B1: 2.60089  Sterimol/B2: 2.91866  Sterimol/B3: 6.66141
  Sterimol/B4: 6.69586  Sterimol/L: 18.1716 
 
 Surface and Volume Properties
  Accessible surface: 612.887  Positive charged surface: 329.139  Negative charged surface: 280.835  Volume: 329.375
  Hydrophobic surface: 487.577  Hydrophilic surface: 125.31
 
 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.