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PUBCHEM-ZINC02182592

 MMsINC code: MMs02882527
Type: Neutral
Formula: C13H10Br2O4S
SMILES:   Brc1cc(Br)ccc1OS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H10Br2O4S/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)=95.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.093 g/mol  logS: -5.71337  SlogP: 3.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856306  Sterimol/B1: 3.2517  Sterimol/B2: 4.12866  Sterimol/B3: 4.42441
  Sterimol/B4: 7.23094  Sterimol/L: 13.2896 
 
 Surface and Volume Properties
  Accessible surface: 498.475  Positive charged surface: 209.026  Negative charged surface: 289.449  Volume: 279.375
  Hydrophobic surface: 419.102  Hydrophilic surface: 79.373
 
 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.