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ENAMINE-ZINC03431861

 MMsINC code: MMs01438193
Type: Neutral
Formula: C24H22N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)Nc1ccc(OC)cc1)=O
InChI:   InChI=1/C24H22N2O6S/c1-31-20-11-9-19(10-12-20)25-23(27)16-32-24(28)18-6-4-7-21(15-18)33(29,30)26-14-13-17-5-2-3-8-22(17)26/h2-12,15H,13-14,16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.514 g/mol  logS: -5.73471  SlogP: 3.24207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458285  Sterimol/B1: 3.29518  Sterimol/B2: 4.05346  Sterimol/B3: 5.0022
  Sterimol/B4: 5.90004  Sterimol/L: 23.2188 
 
 Surface and Volume Properties
  Accessible surface: 745.026  Positive charged surface: 448.805  Negative charged surface: 296.221  Volume: 416.75
  Hydrophobic surface: 595.692  Hydrophilic surface: 149.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.