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


NCID-ZINC01666652

 MMsINC code: MMs02302817
Type: Neutral
Formula: C8H10O3S
SMILES:   S(OCC)(=O)(=O)c1ccccc1
InChI:   InChI=1/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

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)=27.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.10734  SlogP: 1.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167078  Sterimol/B1: 2.4746  Sterimol/B2: 3.41716  Sterimol/B3: 5.00383
  Sterimol/B4: 5.0135  Sterimol/L: 11.1383 
 
 Surface and Volume Properties
  Accessible surface: 365.655  Positive charged surface: 189.857  Negative charged surface: 175.798  Volume: 164.875
  Hydrophobic surface: 267.247  Hydrophilic surface: 98.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.