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


PUBCHEM-ZINC00161516

 MMsINC code: MMs02636012
Type: Ionized
Formula: C10H11O3S-
SMILES:   S(CCC(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C10H12O3S/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/p-1

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)=26.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -2.59487  SlogP: 0.9273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162896  Sterimol/B1: 2.3773  Sterimol/B2: 2.39975  Sterimol/B3: 2.82392
  Sterimol/B4: 5.69725  Sterimol/L: 15.1547 
 
 Surface and Volume Properties
  Accessible surface: 428.507  Positive charged surface: 245.677  Negative charged surface: 182.83  Volume: 198.625
  Hydrophobic surface: 286.952  Hydrophilic surface: 141.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02636011
PUBCHEM-ZINC00161516