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


COMBIBLOCK-ZINC04368835

 MMsINC code: MMs01120421
Type: Neutral
Formula: C5H5NO2S
SMILES:   s1cc(nc1)C(OC)=O
InChI:   InChI=1/C5H5NO2S/c1-8-5(7)4-2-9-3-6-4/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)=24.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.166 g/mol  logS: -0.78916  SlogP: 0.9297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197684  Sterimol/B1: 2.3743  Sterimol/B2: 2.3757  Sterimol/B3: 3.07155
  Sterimol/B4: 4.10014  Sterimol/L: 10.4212 
 
 Surface and Volume Properties
  Accessible surface: 306.231  Positive charged surface: 187.726  Negative charged surface: 118.505  Volume: 122.875
  Hydrophobic surface: 215.373  Hydrophilic surface: 90.858
 
 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.