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NCID-ZINC01717867

 MMsINC code: MMs02343295
Type: Neutral
Formula: C13H11BrO4S2
SMILES:   BrC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChI:   InChI=1/C13H11BrO4S2/c14-13(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12/h1-10,13H

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Potential Energy
Epot(MMFF94)=45.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.263 g/mol  logS: -3.99062  SlogP: 3.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127352  Sterimol/B1: 2.8698  Sterimol/B2: 3.49156  Sterimol/B3: 5.01956
  Sterimol/B4: 6.10453  Sterimol/L: 13.7075 
 
 Surface and Volume Properties
  Accessible surface: 487.081  Positive charged surface: 196.765  Negative charged surface: 290.316  Volume: 274
  Hydrophobic surface: 339.857  Hydrophilic surface: 147.224
 
 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.