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PUBCHEM-ZINC05187221

 MMsINC code: MMs03221555
Type: Neutral
Formula: C19H19BrOS
SMILES:   Brc1ccc(cc1)C(=O)\C=C\c1ccccc1SC(C)(C)C
InChI:   InChI=1/C19H19BrOS/c1-19(2,3)22-18-7-5-4-6-15(18)10-13-17(21)14-8-11-16(20)12-9-14/h4-13H,1-3H3/b13-10+

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Potential Energy
Epot(MMFF94)=153.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.33 g/mol  logS: -7.05693  SlogP: 6.2358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261659  Sterimol/B1: 2.32139  Sterimol/B2: 4.18001  Sterimol/B3: 4.84304
  Sterimol/B4: 5.85439  Sterimol/L: 18.3776 
 
 Surface and Volume Properties
  Accessible surface: 592.082  Positive charged surface: 267.4  Negative charged surface: 324.682  Volume: 331.625
  Hydrophobic surface: 484.849  Hydrophilic surface: 107.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.