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ENAMINE-ZINC03265536

 MMsINC code: MMs01339427
Type: Neutral
Formula: C26H27NO7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(OCC(=O)c1cc2c(cc(OC)cc2)cc1
)=O
InChI:   InChI=1/C26H27NO7S/c1-32-23-8-7-20-16-22(6-5-21(20)17-23)25(28)18-34-26(29)11-4-19-2-9-24(10-3-19)35(30,31)27-12-14-33-15-13-27/h2-3,5-10,16-17H,4,11-15,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.568 g/mol  logS: -5.94255  SlogP: 3.22797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173197  Sterimol/B1: 3.61797  Sterimol/B2: 3.62011  Sterimol/B3: 3.74894
  Sterimol/B4: 4.5878  Sterimol/L: 27.9106 
 
 Surface and Volume Properties
  Accessible surface: 816.601  Positive charged surface: 520.785  Negative charged surface: 283.888  Volume: 453.75
  Hydrophobic surface: 663.162  Hydrophilic surface: 153.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.