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


ASINEX-ZINC00192109

 MMsINC code: MMs00089001
Type: Neutral
Formula: C12H11NO2S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC
InChI:   InChI=1/C12H11NO2S/c1-2-13-10-7-3-5-9-6-4-8-11(12(9)10)16(13,14)15/h3-8H,2H2,1H3

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)=53.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -3.68189  SlogP: 2.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067931  Sterimol/B1: 2.09654  Sterimol/B2: 4.1975  Sterimol/B3: 4.55322
  Sterimol/B4: 5.24798  Sterimol/L: 11.8652 
 
 Surface and Volume Properties
  Accessible surface: 405.418  Positive charged surface: 203.858  Negative charged surface: 190.476  Volume: 207.875
  Hydrophobic surface: 317.128  Hydrophilic surface: 88.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.