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


IBS-ZINC04008850

 MMsINC code: MMs01874143
Type: Neutral
Formula: C8H9N4S+
SMILES:   S(C(N)=N)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C8H8N4S/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H3,9,10)(H,11,12)/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)=-21.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.254 g/mol  logS: -3.93861  SlogP: 0.96757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529695  Sterimol/B1: 2.67734  Sterimol/B2: 3.37623  Sterimol/B3: 3.86554
  Sterimol/B4: 4.15986  Sterimol/L: 12.2293 
 
 Surface and Volume Properties
  Accessible surface: 382.312  Positive charged surface: 230.517  Negative charged surface: 151.795  Volume: 173.25
  Hydrophobic surface: 161.667  Hydrophilic surface: 220.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01874144
IBS-ZINC04008850