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PUBCHEM-ZINC03131110

 MMsINC code: MMs02998838
Type: Neutral
Formula: C18H12Cl2O6S2
SMILES:   Clc1ccc(OS(=O)(=O)c2ccc(S(Oc3ccc(Cl)cc3)(=O)=O)cc2)cc1
InChI:   InChI=1/C18H12Cl2O6S2/c19-13-1-5-15(6-2-13)25-27(21,22)17-9-11-18(12-10-17)28(23,24)26-16-7-3-14(20)4-8-16/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.326 g/mol  logS: -7.04812  SlogP: 4.5288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149472  Sterimol/B1: 3.51484  Sterimol/B2: 4.78198  Sterimol/B3: 5.09375
  Sterimol/B4: 5.74048  Sterimol/L: 14.5242 
 
 Surface and Volume Properties
  Accessible surface: 615.836  Positive charged surface: 212.443  Negative charged surface: 403.394  Volume: 350.25
  Hydrophobic surface: 472.537  Hydrophilic surface: 143.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.