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ENAMINE-ZINC03226416

 MMsINC code: MMs01316340
Type: Neutral
Formula: C20H17BrO4S
SMILES:   Brc1cc(C)c(SCC(OCC(=O)c2oc3c(c2)cccc3)=O)cc1C
InChI:   InChI=1/C20H17BrO4S/c1-12-8-19(13(2)7-15(12)21)26-11-20(23)24-10-16(22)18-9-14-5-3-4-6-17(14)25-18/h3-9H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.322 g/mol  logS: -7.92328  SlogP: 5.33034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0044264  Sterimol/B1: 1.969  Sterimol/B2: 2.5121  Sterimol/B3: 2.51308
  Sterimol/B4: 7.74099  Sterimol/L: 22.3223 
 
 Surface and Volume Properties
  Accessible surface: 674.879  Positive charged surface: 337.378  Negative charged surface: 332.376  Volume: 357.75
  Hydrophobic surface: 565.259  Hydrophilic surface: 109.62
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.