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NCID-ZINC01725548

 MMsINC code: MMs02349382
Type: Neutral
Formula: C15H13BrO3S
SMILES:   Brc1ccc(OS(=O)(=O)C2CC2c2ccccc2)cc1
InChI:   InChI=1/C15H13BrO3S/c16-12-6-8-13(9-7-12)19-20(17,18)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=95.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.236 g/mol  logS: -4.80328  SlogP: 3.7138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15375  Sterimol/B1: 2.6006  Sterimol/B2: 3.9849  Sterimol/B3: 4.14537
  Sterimol/B4: 6.56588  Sterimol/L: 14.747 
 
 Surface and Volume Properties
  Accessible surface: 514.36  Positive charged surface: 218.067  Negative charged surface: 296.293  Volume: 278.75
  Hydrophobic surface: 445.19  Hydrophilic surface: 69.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.