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


COMGENEX-ZINC06774589

 MMsINC code: MMs01206648
Type: Neutral
Formula: C22H20N4O2S
SMILES:   S(=O)(=O)(NCCNc1nc(nc2c1cccc2)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N4O2S/c27-29(28,18-11-5-2-6-12-18)24-16-15-23-22-19-13-7-8-14-20(19)25-21(26-22)17-9-3-1-4-10-17/h1-14,24H,15-16H2,(H,23,25,26)

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)=63.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -6.56012  SlogP: 3.6872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399662  Sterimol/B1: 2.47288  Sterimol/B2: 3.54637  Sterimol/B3: 4.82149
  Sterimol/B4: 10.757  Sterimol/L: 18.0424 
 
 Surface and Volume Properties
  Accessible surface: 685.356  Positive charged surface: 357.233  Negative charged surface: 317.051  Volume: 376
  Hydrophobic surface: 561.411  Hydrophilic surface: 123.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.