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NCID-ZINC01725547

MMsINC code: MMs02349381

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+/m1/s1

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Potential Energy
Epot(MMFF94)=85.5839 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: 0.159835  Sterimol/B1: 3.60948  Sterimol/B2: 3.70822  Sterimol/B3: 4.20784
  Sterimol/B4: 7.19366  Sterimol/L: 12.947 
 
 Surface and Volume Properties
  Accessible surface: 529.798  Positive charged surface: 205.362  Negative charged surface: 324.436  Volume: 280.25
  Hydrophobic surface: 441.731  Hydrophilic surface: 88.067
 
 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.