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NCID-ZINC01587325

 MMsINC code: MMs02243211
Type: Neutral
Formula: C13H10Br2O4S2
SMILES:   Brc1ccccc1S(=O)(=O)CS(=O)(=O)c1ccccc1Br
InChI:   InChI=1/C13H10Br2O4S2/c14-10-5-1-3-7-12(10)20(16,17)9-21(18,19)13-8-4-2-6-11(13)15/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=44.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.159 g/mol  logS: -5.34688  SlogP: 3.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960599  Sterimol/B1: 2.55631  Sterimol/B2: 4.21015  Sterimol/B3: 4.22582
  Sterimol/B4: 6.78425  Sterimol/L: 13.1899 
 
 Surface and Volume Properties
  Accessible surface: 497.242  Positive charged surface: 162.998  Negative charged surface: 334.245  Volume: 296.875
  Hydrophobic surface: 411.538  Hydrophilic surface: 85.704
 
 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.