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PUBCHEM-ZINC06273778

 MMsINC code: MMs03652538
Type: Neutral
Formula: C17H20ClNO3S
SMILES:   Clc1cc(C)c(NS(=O)(=O)c2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C17H20ClNO3S/c1-3-4-11-22-15-6-8-16(9-7-15)23(20,21)19-17-10-5-14(18)12-13(17)2/h5-10,12,19H,3-4,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=53.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.87 g/mol  logS: -5.03606  SlogP: 4.62812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107781  Sterimol/B1: 3.89982  Sterimol/B2: 4.7541  Sterimol/B3: 5.81767
  Sterimol/B4: 6.18112  Sterimol/L: 15.4068 
 
 Surface and Volume Properties
  Accessible surface: 599.39  Positive charged surface: 326.014  Negative charged surface: 273.377  Volume: 320.375
  Hydrophobic surface: 496.483  Hydrophilic surface: 102.907
 
 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.