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CHEMBLOCK-ZINC04619513

 MMsINC code: MMs00562765
Type: Neutral
Formula: C12H9BrO4S
SMILES:   Brc1ccc(Oc2ccc(S(O)(=O)=O)cc2)cc1
InChI:   InChI=1/C12H9BrO4S/c13-9-1-3-10(4-2-9)17-11-5-7-12(8-6-11)18(14,15)16/h1-8H,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=46.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.17 g/mol  logS: -4.30805  SlogP: 2.9224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941293  Sterimol/B1: 3.49107  Sterimol/B2: 3.78298  Sterimol/B3: 3.86877
  Sterimol/B4: 4.68564  Sterimol/L: 14.9979 
 
 Surface and Volume Properties
  Accessible surface: 483.866  Positive charged surface: 179.767  Negative charged surface: 304.099  Volume: 241.75
  Hydrophobic surface: 361.921  Hydrophilic surface: 121.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00562766
CHEMBLOCK-ZINC04619513