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PUBCHEM-ZINC02836533

 MMsINC code: MMs02934174
Type: Neutral
Formula: C13H10Cl2O4S
SMILES:   Clc1cc(Cl)ccc1OS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H10Cl2O4S/c1-18-10-3-5-11(6-4-10)20(16,17)19-13-7-2-9(14)8-12(13)15/h2-8H,1H3

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Potential Energy
Epot(MMFF94)=85.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.191 g/mol  logS: -5.00117  SlogP: 3.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08469  Sterimol/B1: 3.25546  Sterimol/B2: 3.90168  Sterimol/B3: 4.2238
  Sterimol/B4: 7.20754  Sterimol/L: 13.2935 
 
 Surface and Volume Properties
  Accessible surface: 481.785  Positive charged surface: 219.465  Negative charged surface: 262.319  Volume: 259.375
  Hydrophobic surface: 401.809  Hydrophilic surface: 79.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.