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


ASINEX-ZINC00912405

 MMsINC code: MMs00216862
Type: Neutral
Formula: C15H16N6OS2
SMILES:   s1c2c(nc1SCc1nc(nc(n1)N)N1CCOCC1)cccc2
InChI:   InChI=1/C15H16N6OS2/c16-13-18-12(19-14(20-13)21-5-7-22-8-6-21)9-23-15-17-10-3-1-2-4-11(10)24-15/h1-4H,5-9H2,(H2,16,18,19,20)

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)=41.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.466 g/mol  logS: -5.50142  SlogP: 2.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387943  Sterimol/B1: 3.26737  Sterimol/B2: 4.24905  Sterimol/B3: 4.50927
  Sterimol/B4: 6.82078  Sterimol/L: 18.785 
 
 Surface and Volume Properties
  Accessible surface: 612.644  Positive charged surface: 406.592  Negative charged surface: 206.052  Volume: 313
  Hydrophobic surface: 392.083  Hydrophilic surface: 220.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.