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


APOLLO-ZINC00161192

 MMsINC code: MMs00046097
Type: Neutral
Formula: C11H8O2S
SMILES:   s1ccc(Oc2ccccc2)c1C=O
InChI:   InChI=1/C11H8O2S/c12-8-11-10(6-7-14-11)13-9-4-2-1-3-5-9/h1-8H

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)=41.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.249 g/mol  logS: -2.98037  SlogP: 3.3529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128715  Sterimol/B1: 3.18046  Sterimol/B2: 3.27719  Sterimol/B3: 3.86399
  Sterimol/B4: 4.41023  Sterimol/L: 12.3582 
 
 Surface and Volume Properties
  Accessible surface: 395.035  Positive charged surface: 192.519  Negative charged surface: 202.516  Volume: 186.5
  Hydrophobic surface: 332.271  Hydrophilic surface: 62.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.