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PUBCHEM-ZINC00556265

 MMsINC code: MMs02701996
Type: Neutral
Formula: C15H12Cl2O3S
SMILES:   Clc1cc(ccc1Cl)C(=O)CS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H12Cl2O3S/c1-10-2-5-12(6-3-10)21(19,20)9-15(18)11-4-7-13(16)14(17)8-11/h2-8H,9H2,1H3

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Potential Energy
Epot(MMFF94)=54.6263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.23 g/mol  logS: -5.56732  SlogP: 3.95842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565873  Sterimol/B1: 3.6177  Sterimol/B2: 3.61816  Sterimol/B3: 4.41147
  Sterimol/B4: 5.53927  Sterimol/L: 17.1228 
 
 Surface and Volume Properties
  Accessible surface: 549.033  Positive charged surface: 211.21  Negative charged surface: 337.823  Volume: 285.375
  Hydrophobic surface: 465.091  Hydrophilic surface: 83.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.