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ENAMINE-ZINC03431328

 MMsINC code: MMs01437807
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC(=O)Nc1cc(cc(c1)C)C)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C25H26N2O6S/c1-4-32-20-9-11-21(12-10-20)34(30,31)27-23-8-6-5-7-22(23)25(29)33-16-24(28)26-19-14-17(2)13-18(3)15-19/h5-15,27H,4,16H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -6.75031  SlogP: 4.29844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975804  Sterimol/B1: 2.01525  Sterimol/B2: 4.40271  Sterimol/B3: 6.05858
  Sterimol/B4: 10.1555  Sterimol/L: 20.0801 
 
 Surface and Volume Properties
  Accessible surface: 800.686  Positive charged surface: 480.942  Negative charged surface: 319.745  Volume: 442.75
  Hydrophobic surface: 628.785  Hydrophilic surface: 171.901
 
 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.