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


ASINEX-ZINC00832017

 MMsINC code: MMs00185645
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1cccnc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H25N3O5S/c1-30-21-11-10-20(13-22(21)31-2)32(28,29)26(16-18-7-4-3-5-8-18)17-23(27)25-15-19-9-6-12-24-14-19/h3-14H,15-17H2,1-2H3,(H,25,27)

Download   format file 
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)=94.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -3.84943  SlogP: 3.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092003  Sterimol/B1: 2.46454  Sterimol/B2: 3.90059  Sterimol/B3: 4.46327
  Sterimol/B4: 13.3337  Sterimol/L: 16.9354 
 
 Surface and Volume Properties
  Accessible surface: 728.189  Positive charged surface: 508.322  Negative charged surface: 219.867  Volume: 424.5
  Hydrophobic surface: 609.562  Hydrophilic surface: 118.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.