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


ASINEX-ZINC04903920

 MMsINC code: MMs00400086
Type: Neutral
Formula: C20H26N4O2S2
SMILES:   s1c(nnc1SCC(=O)N1C(CCCC1C)C)NC(=O)CCc1ccccc1
InChI:   InChI=1/C20H26N4O2S2/c1-14-7-6-8-15(2)24(14)18(26)13-27-20-23-22-19(28-20)21-17(25)12-11-16-9-4-3-5-10-16/h3-5,9-10,14-15H,6-8,11-13H2,1-2H3,(H,21,22,25)/t14-,15-/m0/s1

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)=86.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.586 g/mol  logS: -6.33476  SlogP: 3.99097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276301  Sterimol/B1: 2.29279  Sterimol/B2: 2.79162  Sterimol/B3: 5.43312
  Sterimol/B4: 7.14033  Sterimol/L: 22.8987 
 
 Surface and Volume Properties
  Accessible surface: 713.456  Positive charged surface: 426.725  Negative charged surface: 286.731  Volume: 393.875
  Hydrophobic surface: 524.045  Hydrophilic surface: 189.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.