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


ASINEX-ZINC00348151

 MMsINC code: MMs00122108
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1c2CCCCc2c2c1nc(nc2O)-c1cccnc1
InChI:   InChI=1/C15H13N3OS/c19-14-12-10-5-1-2-6-11(10)20-15(12)18-13(17-14)9-4-3-7-16-8-9/h3-4,7-8H,1-2,5-6H2,(H,17,18,19)

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)=50.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -5.01831  SlogP: 3.33764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016175  Sterimol/B1: 2.89  Sterimol/B2: 2.97718  Sterimol/B3: 3.53343
  Sterimol/B4: 5.32185  Sterimol/L: 16.1799 
 
 Surface and Volume Properties
  Accessible surface: 485.925  Positive charged surface: 327.02  Negative charged surface: 147.834  Volume: 258.125
  Hydrophobic surface: 388.539  Hydrophilic surface: 97.386
 
 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.