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PUBCHEM-ZINC05431962

 MMsINC code: MMs03268251
Type: Neutral
Formula: C11H13BrO4S
SMILES:   BrC(COC(=O)C)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H13BrO4S/c1-9(13)16-7-10(12)8-17(14,15)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=34.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.191 g/mol  logS: -3.03463  SlogP: 2.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108272  Sterimol/B1: 2.14607  Sterimol/B2: 3.53433  Sterimol/B3: 4.50238
  Sterimol/B4: 6.7567  Sterimol/L: 13.5684 
 
 Surface and Volume Properties
  Accessible surface: 493.409  Positive charged surface: 238.237  Negative charged surface: 255.172  Volume: 246.125
  Hydrophobic surface: 337.972  Hydrophilic surface: 155.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.