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ASINEX-ZINC02577138

 MMsINC code: MMs00275292
Type: Neutral
Formula: C12H11BrO6S
SMILES:   Brc1cc2oc(C)c(c2cc1OS(=O)(=O)C)C(OC)=O
InChI:   InChI=1/C12H11BrO6S/c1-6-11(12(14)17-2)7-4-10(19-20(3,15)16)8(13)5-9(7)18-6/h4-5H,1-3H3

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Potential Energy
Epot(MMFF94)=94.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.184 g/mol  logS: -4.88919  SlogP: 2.62872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529301  Sterimol/B1: 2.45338  Sterimol/B2: 2.7074  Sterimol/B3: 3.91303
  Sterimol/B4: 6.97383  Sterimol/L: 13.287 
 
 Surface and Volume Properties
  Accessible surface: 505.809  Positive charged surface: 235.931  Negative charged surface: 264.343  Volume: 259.375
  Hydrophobic surface: 378.575  Hydrophilic surface: 127.234
 
 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.