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


APOLLO-ZINC02569704

 MMsINC code: MMs00054468
Type: Neutral
Formula: C8H6O4S
SMILES:   S1(Oc2c(cccc2)C(=O)C1)(=O)=O
InChI:   InChI=1/C8H6O4S/c9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4H,5H2

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)=31.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.198 g/mol  logS: -2.1121  SlogP: 0.5915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062588  Sterimol/B1: 2.94256  Sterimol/B2: 3.52217  Sterimol/B3: 3.6131
  Sterimol/B4: 4.66328  Sterimol/L: 10.0434 
 
 Surface and Volume Properties
  Accessible surface: 341.38  Positive charged surface: 152.321  Negative charged surface: 189.06  Volume: 153.5
  Hydrophobic surface: 212.975  Hydrophilic surface: 128.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.