logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03431871

 MMsINC code: MMs01438203
Type: Neutral
Formula: C26H26N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NCCc1ccc(OC)cc1)=
O
InChI:   InChI=1/C26H26N2O6S/c1-33-22-11-9-19(10-12-22)13-15-27-25(29)18-34-26(30)21-6-4-7-23(17-21)35(31,32)28-16-14-20-5-2-3-8-24(20)28/h2-12,17H,13-16,18H2,1H3,(H,27,29)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=112.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.568 g/mol  logS: -5.74022  SlogP: 2.96224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419369  Sterimol/B1: 2.63548  Sterimol/B2: 4.30133  Sterimol/B3: 4.82493
  Sterimol/B4: 7.10087  Sterimol/L: 25.0109 
 
 Surface and Volume Properties
  Accessible surface: 818.426  Positive charged surface: 506.288  Negative charged surface: 312.137  Volume: 455.125
  Hydrophobic surface: 659.48  Hydrophilic surface: 158.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.