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ENAMINE-ZINC03550105

 MMsINC code: MMs01503030
Type: Neutral
Formula: C15H13BrO2S
SMILES:   Brc1ccc(OC(=O)c2sc3CCCCc3c2)cc1
InChI:   InChI=1/C15H13BrO2S/c16-11-5-7-12(8-6-11)18-15(17)14-9-10-3-1-2-4-13(10)19-14/h5-9H,1-4H2

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Potential Energy
Epot(MMFF94)=55.0985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.237 g/mol  logS: -5.48481  SlogP: 4.60854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484823  Sterimol/B1: 2.23813  Sterimol/B2: 3.14665  Sterimol/B3: 4.0933
  Sterimol/B4: 4.15858  Sterimol/L: 17.5506 
 
 Surface and Volume Properties
  Accessible surface: 524.22  Positive charged surface: 262.409  Negative charged surface: 261.811  Volume: 273.25
  Hydrophobic surface: 491.219  Hydrophilic surface: 33.001
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.