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


PUBCHEM-ZINC06357117

 MMsINC code: MMs03683445
Type: Neutral
Formula: C5H5NOS
SMILES:   s1cc(nc1)C(=O)C
InChI:   InChI=1/C5H5NOS/c1-4(7)5-2-8-3-6-5/h2-3H,1H3

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)=18.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.167 g/mol  logS: -0.7197  SlogP: 1.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032882  Sterimol/B1: 2.18551  Sterimol/B2: 2.5122  Sterimol/B3: 2.99779
  Sterimol/B4: 4.31903  Sterimol/L: 9.51877 
 
 Surface and Volume Properties
  Accessible surface: 286.378  Positive charged surface: 149.577  Negative charged surface: 136.8  Volume: 112.625
  Hydrophobic surface: 204.344  Hydrophilic surface: 82.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.