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NCID-ZINC01651957

 MMsINC code: MMs02291240
Type: Neutral
Formula: C13H11BrO3S
SMILES:   Brc1ccc(OS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C13H11BrO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=62.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.198 g/mol  logS: -5.04652  SlogP: 3.52522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077836  Sterimol/B1: 3.18165  Sterimol/B2: 3.32098  Sterimol/B3: 4.09184
  Sterimol/B4: 6.72706  Sterimol/L: 13.0795 
 
 Surface and Volume Properties
  Accessible surface: 476.931  Positive charged surface: 190.31  Negative charged surface: 286.621  Volume: 252.75
  Hydrophobic surface: 406.288  Hydrophilic surface: 70.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.