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


ENAMINE-ZINC05208413

 MMsINC code: MMs01596282
Type: Neutral
Formula: C22H26N4O2S
SMILES:   S(CC(=O)N(Cc1ccccc1C)C)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C22H26N4O2S/c1-5-26-21(17-10-12-19(28-4)13-11-17)23-24-22(26)29-15-20(27)25(3)14-18-9-7-6-8-16(18)2/h6-13H,5,14-15H2,1-4H3

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)=105.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -6.87218  SlogP: 4.56552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396875  Sterimol/B1: 2.39146  Sterimol/B2: 3.29554  Sterimol/B3: 4.98529
  Sterimol/B4: 7.29103  Sterimol/L: 22.4088 
 
 Surface and Volume Properties
  Accessible surface: 709.227  Positive charged surface: 461.518  Negative charged surface: 247.709  Volume: 398.75
  Hydrophobic surface: 582.84  Hydrophilic surface: 126.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.