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


PUBCHEM-ZINC00896366

 MMsINC code: MMs02741738
Type: Neutral
Formula: C12H8O2S
SMILES:   s1c2c(c3c1cccc3)c(O)c(O)cc2
InChI:   InChI=1/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H

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)=53.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -4.00809  SlogP: 3.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00864021  Sterimol/B1: 2.10381  Sterimol/B2: 2.26619  Sterimol/B3: 2.77393
  Sterimol/B4: 5.90146  Sterimol/L: 12.0562 
 
 Surface and Volume Properties
  Accessible surface: 391.638  Positive charged surface: 195.892  Negative charged surface: 184.387  Volume: 193.375
  Hydrophobic surface: 306.306  Hydrophilic surface: 85.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.