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ENAMINE-ZINC03394122

 MMsINC code: MMs01415592
Type: Neutral
Formula: C24H24N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(OCC(=O)NCCc1ccc(OC)cc1)=O
InChI:   InChI=1/C24H24N2O6S/c1-31-21-11-7-18(8-12-21)15-16-25-23(27)17-32-24(28)19-9-13-22(14-10-19)33(29,30)26-20-5-3-2-4-6-20/h2-14,26H,15-17H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.53 g/mol  logS: -5.48077  SlogP: 3.01167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417737  Sterimol/B1: 3.64437  Sterimol/B2: 3.72194  Sterimol/B3: 4.616
  Sterimol/B4: 6.15246  Sterimol/L: 24.8723 
 
 Surface and Volume Properties
  Accessible surface: 777.766  Positive charged surface: 480.151  Negative charged surface: 297.615  Volume: 428.75
  Hydrophobic surface: 594.202  Hydrophilic surface: 183.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.