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


ENAMINE-ZINC03298693

 MMsINC code: MMs01357314
Type: Neutral
Formula: C13H9N4S2+
SMILES:   s1cccc1-c1nnsc1-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C13H8N4S2/c1-2-5-9-8(4-1)14-13(15-9)12-11(16-17-19-12)10-6-3-7-18-10/h1-7H,(H,14,15)/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)=24.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.375 g/mol  logS: -5.14665  SlogP: 3.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500795  Sterimol/B1: 2.95851  Sterimol/B2: 3.60905  Sterimol/B3: 4.1674
  Sterimol/B4: 6.24109  Sterimol/L: 12.9524 
 
 Surface and Volume Properties
  Accessible surface: 470.124  Positive charged surface: 253.859  Negative charged surface: 216.266  Volume: 247.5
  Hydrophobic surface: 366.977  Hydrophilic surface: 103.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01357315
ENAMINE-ZINC03298693