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NCID-ZINC01568342

 MMsINC code: MMs02229242
Type: Neutral
Formula: C12H8Br2O4S2
SMILES:   Brc1ccc(S(S(=O)(=O)c2ccc(Br)cc2)(=O)=O)cc1
InChI:   InChI=1/C12H8Br2O4S2/c13-9-1-5-11(6-2-9)19(15,16)20(17,18)12-7-3-10(14)4-8-12/h1-8H

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Potential Energy
Epot(MMFF94)=89.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.132 g/mol  logS: -5.7533  SlogP: 3.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353021  Sterimol/B1: 2.42066  Sterimol/B2: 3.00365  Sterimol/B3: 3.62796
  Sterimol/B4: 4.81631  Sterimol/L: 17.8626 
 
 Surface and Volume Properties
  Accessible surface: 533.704  Positive charged surface: 139.013  Negative charged surface: 394.691  Volume: 285.25
  Hydrophobic surface: 434.048  Hydrophilic surface: 99.656
 
 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.