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


ASINEX-ZINC00246273

 MMsINC code: MMs00098546
Type: Neutral
Formula: C9H16N3S+
SMILES:   s1cc(nc1N)C[NH+]1CCCCC1
InChI:   InChI=1/C9H15N3S/c10-9-11-8(7-13-9)6-12-4-2-1-3-5-12/h7H,1-6H2,(H2,10,11)/p+1

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)=-7.21751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -1.33126  SlogP: 0.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169969  Sterimol/B1: 2.49351  Sterimol/B2: 3.18948  Sterimol/B3: 3.90782
  Sterimol/B4: 5.57432  Sterimol/L: 11.7171 
 
 Surface and Volume Properties
  Accessible surface: 407.499  Positive charged surface: 304.345  Negative charged surface: 103.154  Volume: 196.75
  Hydrophobic surface: 307.705  Hydrophilic surface: 99.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00098547
ASINEX-ZINC00246273