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CHEMBRIDGE-ZINC00310068

 MMsINC code: MMs00606072
Type: Neutral
Formula: C14H13BrO2S
SMILES:   Brc1ccc(OCc2cc(sc2CC)C=O)cc1
InChI:   InChI=1/C14H13BrO2S/c1-2-14-10(7-13(8-16)18-14)9-17-12-5-3-11(15)4-6-12/h3-8H,2,9H2,1H3

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Potential Energy
Epot(MMFF94)=51.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.226 g/mol  logS: -4.62149  SlogP: 4.73087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323339  Sterimol/B1: 2.08792  Sterimol/B2: 2.56408  Sterimol/B3: 3.44887
  Sterimol/B4: 8.21973  Sterimol/L: 15.5172 
 
 Surface and Volume Properties
  Accessible surface: 510.855  Positive charged surface: 235.315  Negative charged surface: 275.54  Volume: 267.25
  Hydrophobic surface: 419.909  Hydrophilic surface: 90.946
 
 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.