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CHEMBLOCK-ZINC04604749

 MMsINC code: MMs00561522
Type: Neutral
Formula: C15H13BrO5S
SMILES:   Brc1cc(cc(OCC)c1OS(=O)(=O)c1ccccc1)C=O
InChI:   InChI=1/C15H13BrO5S/c1-2-20-14-9-11(10-17)8-13(16)15(14)21-22(18,19)12-6-4-3-5-7-12/h3-10H,2H2,1H3

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Potential Energy
Epot(MMFF94)=103.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.234 g/mol  logS: -4.9563  SlogP: 3.428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070163  Sterimol/B1: 2.80918  Sterimol/B2: 3.09123  Sterimol/B3: 4.14188
  Sterimol/B4: 8.76703  Sterimol/L: 14.2047 
 
 Surface and Volume Properties
  Accessible surface: 514.653  Positive charged surface: 272.001  Negative charged surface: 242.651  Volume: 290.625
  Hydrophobic surface: 363.245  Hydrophilic surface: 151.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.