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


ASINEX-ZINC01333006

 MMsINC code: MMs00238205
Type: Neutral
Formula: C19H17N3OS2
SMILES:   s1c2nc(nc(SCC(=O)c3c4c([nH]c3)cccc4)c2c(C)c1C)C
InChI:   InChI=1/C19H17N3OS2/c1-10-11(2)25-19-17(10)18(21-12(3)22-19)24-9-16(23)14-8-20-15-7-5-4-6-13(14)15/h4-8,20H,9H2,1-3H3

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)=80.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.497 g/mol  logS: -6.74063  SlogP: 5.07286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00745756  Sterimol/B1: 2.35082  Sterimol/B2: 2.51264  Sterimol/B3: 2.52646
  Sterimol/B4: 8.70744  Sterimol/L: 18.3673 
 
 Surface and Volume Properties
  Accessible surface: 613.026  Positive charged surface: 325.9  Negative charged surface: 276.823  Volume: 341.5
  Hydrophobic surface: 479.877  Hydrophilic surface: 133.149
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.