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


ASINEX-ZINC00139382

 MMsINC code: MMs00081473
Type: Neutral
Formula: C11H9NO2S
SMILES:   s1cccc1C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C11H9NO2S/c13-9-4-1-3-8(7-9)12-11(14)10-5-2-6-15-10/h1-7,13H,(H,12,14)

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)=44.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.264 g/mol  logS: -2.79959  SlogP: 2.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134585  Sterimol/B1: 2.10628  Sterimol/B2: 2.64754  Sterimol/B3: 2.96844
  Sterimol/B4: 5.40221  Sterimol/L: 13.7009 
 
 Surface and Volume Properties
  Accessible surface: 418.404  Positive charged surface: 201.631  Negative charged surface: 216.772  Volume: 198.125
  Hydrophobic surface: 324.941  Hydrophilic surface: 93.463
 
 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.