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NCID-ZINC01732135

 MMsINC code: MMs02354884
Type: Neutral
Formula: C7H5BrO6S
SMILES:   Brc1cc(S(O)(=O)=O)cc(C(O)=O)c1O
InChI:   InChI=1/C7H5BrO6S/c8-5-2-3(15(12,13)14)1-4(6(5)9)7(10)11/h1-2,9H,(H,10,11)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=28.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.081 g/mol  logS: -2.13279  SlogP: 0.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469427  Sterimol/B1: 2.50713  Sterimol/B2: 3.08882  Sterimol/B3: 3.65802
  Sterimol/B4: 6.77699  Sterimol/L: 10.7362 
 
 Surface and Volume Properties
  Accessible surface: 394.592  Positive charged surface: 142.451  Negative charged surface: 252.141  Volume: 185.75
  Hydrophobic surface: 151.456  Hydrophilic surface: 243.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02354885
NCID-ZINC01732135