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


ASINEX-ZINC04736086

 MMsINC code: MMs00367805
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1-c1ccccc1)C)C)C
InChI:   InChI=1/C16H17N5OS2/c1-10-9-23-15(17-10)18-14(22)11(2)24-16-20-19-12(3)21(16)13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,17,18,22)/t11-/m1/s1

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)=85.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -5.42508  SlogP: 3.45994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415024  Sterimol/B1: 2.7246  Sterimol/B2: 4.37026  Sterimol/B3: 4.867
  Sterimol/B4: 5.22485  Sterimol/L: 17.5142 
 
 Surface and Volume Properties
  Accessible surface: 615.855  Positive charged surface: 338.233  Negative charged surface: 277.621  Volume: 325.625
  Hydrophobic surface: 471.093  Hydrophilic surface: 144.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.