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


ASINEX-ZINC04849015

 MMsINC code: MMs00379406
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc2cc(ccc2cc1C#N)C
InChI:   InChI=1/C23H22N4O2S/c1-16-2-3-17-13-18(14-24)23(26-21(17)12-16)30-15-22(28)25-19-4-6-20(7-5-19)27-8-10-29-11-9-27/h2-7,12-13H,8-11,15H2,1H3,(H,25,28)

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)=170.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.34625  SlogP: 3.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163211  Sterimol/B1: 1.9868  Sterimol/B2: 2.94148  Sterimol/B3: 3.74121
  Sterimol/B4: 10.2655  Sterimol/L: 21.4989 
 
 Surface and Volume Properties
  Accessible surface: 715.944  Positive charged surface: 456.978  Negative charged surface: 253.656  Volume: 396.875
  Hydrophobic surface: 529.297  Hydrophilic surface: 186.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.