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


ASINEX-ZINC00797091

 MMsINC code: MMs00168192
Type: Neutral
Formula: C22H20N6O3S
SMILES:   s1cccc1C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H20N6O3S/c1-2-31-16-11-9-15(10-12-16)23-20(29)14-28-26-21(25-27-28)17-6-3-4-7-18(17)24-22(30)19-8-5-13-32-19/h3-13H,2,14H2,1H3,(H,23,29)(H,24,30)

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)=114.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.507 g/mol  logS: -6.06581  SlogP: 3.9577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741178  Sterimol/B1: 2.51356  Sterimol/B2: 5.15224  Sterimol/B3: 6.88475
  Sterimol/B4: 7.77726  Sterimol/L: 20.7344 
 
 Surface and Volume Properties
  Accessible surface: 746.724  Positive charged surface: 415.014  Negative charged surface: 331.709  Volume: 400.375
  Hydrophobic surface: 594.225  Hydrophilic surface: 152.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.