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ENAMINE-ZINC03272039

 MMsINC code: MMs01343142
Type: Neutral
Formula: C26H26N2O7S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NCc1cc(OC)c(OC)cc
1)=O
InChI:   InChI=1/C26H26N2O7S/c1-33-23-11-10-18(14-24(23)34-2)16-27-25(29)17-35-26(30)20-7-5-8-21(15-20)36(31,32)28-13-12-19-6-3-4-9-22(19)28/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.567 g/mol  logS: -5.72913  SlogP: 3.19477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377375  Sterimol/B1: 2.17346  Sterimol/B2: 3.87711  Sterimol/B3: 4.77074
  Sterimol/B4: 7.25016  Sterimol/L: 24.3859 
 
 Surface and Volume Properties
  Accessible surface: 826.173  Positive charged surface: 542.272  Negative charged surface: 283.901  Volume: 459.625
  Hydrophobic surface: 661.432  Hydrophilic surface: 164.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.