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PUBCHEM-ZINC00060418

 MMsINC code: MMs02630896
Type: Neutral
Formula: C16H11BrO2S
SMILES:   Brc1cc(ccc1OC)\C=C/1\Sc2c(cccc2)C\1=O
InChI:   InChI=1/C16H11BrO2S/c1-19-13-7-6-10(8-12(13)17)9-15-16(18)11-4-2-3-5-14(11)20-15/h2-9H,1H3/b15-9+

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Potential Energy
Epot(MMFF94)=89.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.232 g/mol  logS: -5.74436  SlogP: 4.7872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329738  Sterimol/B1: 2.21715  Sterimol/B2: 2.63686  Sterimol/B3: 4.09868
  Sterimol/B4: 6.66972  Sterimol/L: 15.4328 
 
 Surface and Volume Properties
  Accessible surface: 522.181  Positive charged surface: 260.335  Negative charged surface: 261.846  Volume: 281.75
  Hydrophobic surface: 455.549  Hydrophilic surface: 66.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.