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CHEMBRIDGE-ZINC01768337

 MMsINC code: MMs00695772
Type: Neutral
Formula: C21H18BrNO4S
SMILES:   Brc1ccc(OCC(=O)Nc2sc(cc2C(OCC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C21H18BrNO4S/c1-2-26-21(25)17-12-18(14-6-4-3-5-7-14)28-20(17)23-19(24)13-27-16-10-8-15(22)9-11-16/h3-12H,2,13H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.348 g/mol  logS: -7.59121  SlogP: 5.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0044903  Sterimol/B1: 2.37754  Sterimol/B2: 2.38149  Sterimol/B3: 2.56687
  Sterimol/B4: 12.1205  Sterimol/L: 20.8839 
 
 Surface and Volume Properties
  Accessible surface: 724.625  Positive charged surface: 359.956  Negative charged surface: 364.67  Volume: 384.125
  Hydrophobic surface: 624.014  Hydrophilic surface: 100.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.