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ENAMINE-ZINC03544179

 MMsINC code: MMs01499769
Type: Neutral
Formula: C25H24N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(=O)NCc1ccc(OC)cc1)=O)\C=C\c1ccccc
1
InChI:   InChI=1/C25H24N2O6S/c1-32-23-13-7-20(8-14-23)17-26-24(28)18-33-25(29)21-9-11-22(12-10-21)27-34(30,31)16-15-19-5-3-2-4-6-19/h2-16,27H,17-18H2,1H3,(H,26,28)/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -5.63591  SlogP: 3.8474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258593  Sterimol/B1: 2.39793  Sterimol/B2: 5.01895  Sterimol/B3: 5.75005
  Sterimol/B4: 7.19375  Sterimol/L: 23.7654 
 
 Surface and Volume Properties
  Accessible surface: 816.628  Positive charged surface: 480.772  Negative charged surface: 335.855  Volume: 438.5
  Hydrophobic surface: 625.28  Hydrophilic surface: 191.348
 
 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.