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


ASINEX-ZINC04400178

MMsINC code: MMs00332933

Type: Neutral
Formula: C14H19N5O2S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H19N5O2S/c1-11-4-2-3-5-14(11)16-22(20,21)13-8-6-12(7-9-13)19-10-15-17-18-19/h6-11,14,16H,2-5H2,1H3/t11-,14-/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)=32.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.56422  SlogP: 1.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937028  Sterimol/B1: 3.10474  Sterimol/B2: 3.81589  Sterimol/B3: 4.41929
  Sterimol/B4: 5.96664  Sterimol/L: 15.2415 
 
 Surface and Volume Properties
  Accessible surface: 517.235  Positive charged surface: 284.536  Negative charged surface: 199.293  Volume: 288.625
  Hydrophobic surface: 376.039  Hydrophilic surface: 141.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.