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


ENAMINE-ZINC02698186

 MMsINC code: MMs01285934
Type: Neutral
Formula: C7H6N4S2
SMILES:   s1ccnc1N\C=N\c1sccn1
InChI:   InChI=1/C7H6N4S2/c1-3-12-6(8-1)10-5-11-7-9-2-4-13-7/h1-5H,(H,8,9,10,11)

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)=26.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.285 g/mol  logS: -2.34462  SlogP: 2.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21077e-07  Sterimol/B1: 2.18632  Sterimol/B2: 2.19054  Sterimol/B3: 2.55345
  Sterimol/B4: 5.39302  Sterimol/L: 13.3827 
 
 Surface and Volume Properties
  Accessible surface: 389.003  Positive charged surface: 223.848  Negative charged surface: 165.154  Volume: 177
  Hydrophobic surface: 294.609  Hydrophilic surface: 94.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.