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


ENAMINE-ZINC02641277

 MMsINC code: MMs01269252
Type: Neutral
Formula: C26H26N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)NCCc2ccccc2)=O)c(OC)cc
1
InChI:   InChI=1/C26H26N2O6S/c1-33-24-12-11-21(35(31,32)28-16-14-20-9-5-6-10-23(20)28)17-22(24)26(30)34-18-25(29)27-15-13-19-7-3-2-4-8-19/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)=118.169 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: 0.0402717  Sterimol/B1: 2.40245  Sterimol/B2: 2.71625  Sterimol/B3: 5.40169
  Sterimol/B4: 11.3479  Sterimol/L: 21.6834 
 
 Surface and Volume Properties
  Accessible surface: 811.505  Positive charged surface: 509.124  Negative charged surface: 302.382  Volume: 452.125
  Hydrophobic surface: 671.982  Hydrophilic surface: 139.523
 
 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.