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ENAMINE-ZINC02638243

 MMsINC code: MMs01267124
Type: Neutral
Formula: C13H11BrO3S
SMILES:   Brc1ccc(OCCOC(=O)c2sccc2)cc1
InChI:   InChI=1/C13H11BrO3S/c14-10-3-5-11(6-4-10)16-7-8-17-13(15)12-2-1-9-18-12/h1-6,9H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.198 g/mol  logS: -4.50839  SlogP: 3.7464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448395  Sterimol/B1: 2.93988  Sterimol/B2: 3.36557  Sterimol/B3: 3.45908
  Sterimol/B4: 5.40959  Sterimol/L: 17.326 
 
 Surface and Volume Properties
  Accessible surface: 527.616  Positive charged surface: 229.982  Negative charged surface: 297.633  Volume: 258.125
  Hydrophobic surface: 483.605  Hydrophilic surface: 44.011
 
 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.