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


OTAVA-ZINC05234074

 MMsINC code: MMs02589556
Type: Neutral
Formula: C11H10O3S2
SMILES:   s1cccc1S(Oc1ccc(cc1)C)(=O)=O
InChI:   InChI=1/C11H10O3S2/c1-9-4-6-10(7-5-9)14-16(12,13)11-3-2-8-15-11/h2-8H,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)=62.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.33 g/mol  logS: -3.92114  SlogP: 2.82422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622637  Sterimol/B1: 3.15512  Sterimol/B2: 3.20808  Sterimol/B3: 3.32718
  Sterimol/B4: 5.96381  Sterimol/L: 12.5296 
 
 Surface and Volume Properties
  Accessible surface: 427.207  Positive charged surface: 192.057  Negative charged surface: 235.15  Volume: 214.25
  Hydrophobic surface: 353.304  Hydrophilic surface: 73.903
 
 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.