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


ASINEX-ZINC00831031

 MMsINC code: MMs00185342
Type: Neutral
Formula: C20H26N2O8S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2cc(OC)c(OC)cc2)CC1)c1cc(OC)c(OC)c
c1
InChI:   InChI=1/C20H26N2O8S2/c1-27-17-7-5-15(13-19(17)29-3)31(23,24)21-9-11-22(12-10-21)32(25,26)16-6-8-18(28-2)20(14-16)30-4/h5-8,13-14H,9-12H2,1-4H3

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)=118.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.566 g/mol  logS: -3.3567  SlogP: 1.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038272  Sterimol/B1: 2.34555  Sterimol/B2: 3.27353  Sterimol/B3: 5.18687
  Sterimol/B4: 7.20781  Sterimol/L: 21.5657 
 
 Surface and Volume Properties
  Accessible surface: 733.296  Positive charged surface: 533.769  Negative charged surface: 199.527  Volume: 416.75
  Hydrophobic surface: 592.781  Hydrophilic surface: 140.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.