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PUBCHEM-ZINC05377710

 MMsINC code: MMs03250939
Type: Neutral
Formula: C15H14BrOS+
SMILES:   Brc1ccc(cc1)C(=O)C[S+](C)c1ccccc1
InChI:   InChI=1/C15H14BrOS/c1-18(14-5-3-2-4-6-14)11-15(17)12-7-9-13(16)10-8-12/h2-10H,11H2,1H3/q+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=46.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.246 g/mol  logS: -5.46554  SlogP: 3.939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479248  Sterimol/B1: 2.20482  Sterimol/B2: 2.29797  Sterimol/B3: 4.2037
  Sterimol/B4: 6.51379  Sterimol/L: 16.3124 
 
 Surface and Volume Properties
  Accessible surface: 523.107  Positive charged surface: 245.971  Negative charged surface: 277.136  Volume: 273.25
  Hydrophobic surface: 460.84  Hydrophilic surface: 62.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.