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


ASINEX-ZINC00459398

 MMsINC code: MMs00135628
Type: Neutral
Formula: C18H15NO2S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H15NO2S/c20-22(21,19-12-11-15-6-3-4-8-18(15)19)17-10-9-14-5-1-2-7-16(14)13-17/h1-10,13H,11-12H2

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)=70.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -5.18405  SlogP: 3.59117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11501  Sterimol/B1: 2.69215  Sterimol/B2: 4.14627  Sterimol/B3: 5.35643
  Sterimol/B4: 5.45304  Sterimol/L: 13.8896 
 
 Surface and Volume Properties
  Accessible surface: 521.279  Positive charged surface: 269.087  Negative charged surface: 241.121  Volume: 285.25
  Hydrophobic surface: 468.947  Hydrophilic surface: 52.332
 
 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.