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PUBCHEM-ZINC02148080

 MMsINC code: MMs02876843
Type: Neutral
Formula: C13H10Br2O6S2
SMILES:   Brc1cc(OS(=O)(=O)CS(Oc2cc(Br)ccc2)(=O)=O)ccc1
InChI:   InChI=1/C13H10Br2O6S2/c14-10-3-1-5-12(7-10)20-22(16,17)9-23(18,19)21-13-6-2-4-11(15)8-13/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=52.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.157 g/mol  logS: -5.61244  SlogP: 3.2865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756171  Sterimol/B1: 3.75574  Sterimol/B2: 3.82291  Sterimol/B3: 4.12368
  Sterimol/B4: 5.55905  Sterimol/L: 15.2385 
 
 Surface and Volume Properties
  Accessible surface: 573.973  Positive charged surface: 157.641  Negative charged surface: 416.331  Volume: 312.875
  Hydrophobic surface: 436.724  Hydrophilic surface: 137.249
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.