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


NCID-ZINC01627345

 MMsINC code: MMs02273568
Type: Neutral
Formula: C7H6O3S
SMILES:   s1cc(C(OC)=O)c(c1)C=O
InChI:   InChI=1/C7H6O3S/c1-10-7(9)6-4-11-3-5(6)2-8/h2-4H,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)=18.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -1.42647  SlogP: 1.3472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160777  Sterimol/B1: 2.37361  Sterimol/B2: 2.37649  Sterimol/B3: 3.8341
  Sterimol/B4: 4.55115  Sterimol/L: 10.8598 
 
 Surface and Volume Properties
  Accessible surface: 332.534  Positive charged surface: 178.059  Negative charged surface: 154.475  Volume: 146.625
  Hydrophobic surface: 237.406  Hydrophilic surface: 95.128
 
 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.