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


ENAMINE-ZINC04206059

 MMsINC code: MMs01533949
Type: Neutral
Formula: C7H5N3S2
SMILES:   s1cccc1C1=NC(=S)NN=C1
InChI:   InChI=1/C7H5N3S2/c11-7-9-5(4-8-10-7)6-2-1-3-12-6/h1-4H,(H,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)=46.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.27 g/mol  logS: -3.26123  SlogP: 1.4111  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.74612e-07  Sterimol/B1: 2.33168  Sterimol/B2: 2.33432  Sterimol/B3: 4.00289
  Sterimol/B4: 4.57047  Sterimol/L: 11.6462 
 
 Surface and Volume Properties
  Accessible surface: 359.197  Positive charged surface: 141.675  Negative charged surface: 217.522  Volume: 162.75
  Hydrophobic surface: 181.308  Hydrophilic surface: 177.889
 
 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.