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ENAMINE-ZINC03478136

 MMsINC code: MMs01464519
Type: Neutral
Formula: C26H26N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCc1ccc(cc1)C)=
O
InChI:   InChI=1/C26H26N2O5S/c1-3-16-28(23-9-5-4-6-10-23)34(31,32)24-11-7-8-22(17-24)26(30)33-19-25(29)27-18-21-14-12-20(2)13-15-21/h3-15,17H,1,16,18-19H2,2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.569 g/mol  logS: -6.41465  SlogP: 4.11592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370714  Sterimol/B1: 4.62247  Sterimol/B2: 4.64056  Sterimol/B3: 4.67167
  Sterimol/B4: 6.94926  Sterimol/L: 24.5159 
 
 Surface and Volume Properties
  Accessible surface: 811.488  Positive charged surface: 462.118  Negative charged surface: 349.37  Volume: 449.5
  Hydrophobic surface: 621.635  Hydrophilic surface: 189.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.