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


PUBCHEM-ZINC05527647

 MMsINC code: MMs03298313
Type: Neutral
Formula: C7H8N2OS2
SMILES:   s1cccc1\C=N\NC(SC)=O
InChI:   InChI=1/C7H8N2OS2/c1-11-7(10)9-8-5-6-3-2-4-12-6/h2-5H,1H3,(H,9,10)/b8-5+

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)=33.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.286 g/mol  logS: -2.62476  SlogP: 2.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00644878  Sterimol/B1: 2.37502  Sterimol/B2: 2.37509  Sterimol/B3: 2.92868
  Sterimol/B4: 4.69903  Sterimol/L: 13.4769 
 
 Surface and Volume Properties
  Accessible surface: 400.238  Positive charged surface: 194.384  Negative charged surface: 205.855  Volume: 177.125
  Hydrophobic surface: 274.223  Hydrophilic surface: 126.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.