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ENAMINE-ZINC03217681

 MMsINC code: MMs01311263
Type: Neutral
Formula: C15H13BrO4S
SMILES:   Brc1cc(C)c(SCC(OCC(=O)c2occc2)=O)cc1
InChI:   InChI=1/C15H13BrO4S/c1-10-7-11(16)4-5-14(10)21-9-15(18)20-8-12(17)13-3-2-6-19-13/h2-7H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=64.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.235 g/mol  logS: -5.91613  SlogP: 3.86872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00570914  Sterimol/B1: 1.969  Sterimol/B2: 2.3771  Sterimol/B3: 2.5121
  Sterimol/B4: 6.83928  Sterimol/L: 19.8537 
 
 Surface and Volume Properties
  Accessible surface: 579.828  Positive charged surface: 260.232  Negative charged surface: 319.596  Volume: 294.375
  Hydrophobic surface: 470.491  Hydrophilic surface: 109.337
 
 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.