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PUBCHEM-ZINC00479677

 MMsINC code: MMs02689200
Type: Neutral
Formula: C15H16ClNO4S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(OCC)cc2)ccc1OC
InChI:   InChI=1/C15H16ClNO4S/c1-3-21-12-5-7-13(8-6-12)22(18,19)17-11-4-9-15(20-2)14(16)10-11/h4-10,17H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=56.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.815 g/mol  logS: -4.20898  SlogP: 3.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920501  Sterimol/B1: 3.48845  Sterimol/B2: 3.79108  Sterimol/B3: 3.81427
  Sterimol/B4: 7.93047  Sterimol/L: 15.4908 
 
 Surface and Volume Properties
  Accessible surface: 563.782  Positive charged surface: 329.483  Negative charged surface: 234.3  Volume: 295.25
  Hydrophobic surface: 445.854  Hydrophilic surface: 117.928
 
 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.