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


PUBCHEM-ZINC06071526

 MMsINC code: MMs03524347
Type: Ionized
Formula: C11H9O4S-
SMILES:   S(Oc1c2cc(ccc2ccc1)C)(=O)(=O)[O-]
InChI:   InChI=1/C11H10O4S/c1-8-5-6-9-3-2-4-11(10(9)7-8)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/p-1

Download   format file 
Drug Similarity  |  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)=46.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -3.99105  SlogP: 1.98722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414073  Sterimol/B1: 2.5196  Sterimol/B2: 3.62776  Sterimol/B3: 4.13784
  Sterimol/B4: 6.43377  Sterimol/L: 11.5712 
 
 Surface and Volume Properties
  Accessible surface: 405.7  Positive charged surface: 167.031  Negative charged surface: 230.552  Volume: 199.875
  Hydrophobic surface: 284.814  Hydrophilic surface: 120.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs03524346
PUBCHEM-ZINC06071526