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


ASINEX-ZINC00122847

 MMsINC code: MMs00078632
Type: Neutral
Formula: C11H9NO2S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccccc1
InChI:   InChI=1/C11H9NO2S/c1-7-9(11(13)14)15-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

Download   format file 
Drug Similarity  |  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)=37.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.264 g/mol  logS: -3.37588  SlogP: 2.81672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00624734  Sterimol/B1: 2.18749  Sterimol/B2: 2.34462  Sterimol/B3: 2.51215
  Sterimol/B4: 6.06867  Sterimol/L: 13.2902 
 
 Surface and Volume Properties
  Accessible surface: 414.782  Positive charged surface: 218.726  Negative charged surface: 196.056  Volume: 198
  Hydrophobic surface: 309.411  Hydrophilic surface: 105.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00078633
ASINEX-ZINC00122847