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


ASINEX-ZINC04561841

 MMsINC code: MMs00352562
Type: Neutral
Formula: C13H16N4O2S
SMILES:   S(CCOc1ccccc1OC)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H16N4O2S/c1-18-9-4-2-3-5-10(9)19-6-7-20-13-16-11(14)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H4,14,15,16,17)

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)=29.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.363 g/mol  logS: -3.87026  SlogP: 1.8207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0064416  Sterimol/B1: 2.37688  Sterimol/B2: 2.37688  Sterimol/B3: 2.50575
  Sterimol/B4: 7.47849  Sterimol/L: 17.2322 
 
 Surface and Volume Properties
  Accessible surface: 558.834  Positive charged surface: 390.621  Negative charged surface: 168.212  Volume: 272.375
  Hydrophobic surface: 324.701  Hydrophilic surface: 234.133
 
 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.