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


ASINEX-ZINC03536106

 MMsINC code: MMs00288978
Type: Neutral
Formula: C19H20N4O2S
SMILES:   S(CC(=O)NCC=C)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C19H20N4O2S/c1-3-10-20-17(24)13-26-19-22-21-18(16-9-11-25-14(16)2)23(19)12-15-7-5-4-6-8-15/h3-9,11H,1,10,12-13H2,2H3,(H,20,24)

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)=55.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -6.53493  SlogP: 3.55552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742712  Sterimol/B1: 2.04216  Sterimol/B2: 2.22676  Sterimol/B3: 6.12264
  Sterimol/B4: 8.58931  Sterimol/L: 18.7684 
 
 Surface and Volume Properties
  Accessible surface: 649.127  Positive charged surface: 360.519  Negative charged surface: 288.608  Volume: 355.625
  Hydrophobic surface: 463.413  Hydrophilic surface: 185.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.