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


ASINEX-ZINC01355089

 MMsINC code: MMs00243969
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(CC(=O)Nc1ccccc1N1CCOCC1)c1nc2c(cc1C#N)cc1OCCOc1c2
InChI:   InChI=1/C24H22N4O4S/c25-14-17-11-16-12-21-22(32-10-9-31-21)13-19(16)27-24(17)33-15-23(29)26-18-3-1-2-4-20(18)28-5-7-30-8-6-28/h1-4,11-13H,5-10,15H2,(H,26,29)

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)=183.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -6.12193  SlogP: 3.44508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036476  Sterimol/B1: 2.45098  Sterimol/B2: 4.99308  Sterimol/B3: 5.35452
  Sterimol/B4: 8.46254  Sterimol/L: 19.3848 
 
 Surface and Volume Properties
  Accessible surface: 747.094  Positive charged surface: 506.503  Negative charged surface: 235.011  Volume: 418.75
  Hydrophobic surface: 558.015  Hydrophilic surface: 189.079
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.