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ENAMINE-ZINC02634793

 MMsINC code: MMs01264795
Type: Neutral
Formula: C26H28N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(OCc2ccccc2)cc1)c1cc(ccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H28N2O4S/c29-26(27-22-11-5-2-6-12-22)21-10-7-13-25(18-21)33(30,31)28-23-14-16-24(17-15-23)32-19-20-8-3-1-4-9-20/h1,3-4,7-10,13-18,22,28H,2,5-6,11-12,19H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.586 g/mol  logS: -6.48227  SlogP: 5.3953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575565  Sterimol/B1: 2.54037  Sterimol/B2: 4.24794  Sterimol/B3: 4.5221
  Sterimol/B4: 10.3336  Sterimol/L: 21.6146 
 
 Surface and Volume Properties
  Accessible surface: 779.749  Positive charged surface: 469.178  Negative charged surface: 310.57  Volume: 438.25
  Hydrophobic surface: 654.397  Hydrophilic surface: 125.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.