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


ASINEX-ZINC00373151

 MMsINC code: MMs00125757
Type: Neutral
Formula: C11H15NO2S
SMILES:   s1cccc1CC(=O)NCC1OCCC1
InChI:   InChI=1/C11H15NO2S/c13-11(7-10-4-2-6-15-10)12-8-9-3-1-5-14-9/h2,4,6,9H,1,3,5,7-8H2,(H,12,13)/t9-/m0/s1

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)=38.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -2.09417  SlogP: 1.58577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054419  Sterimol/B1: 2.35141  Sterimol/B2: 3.27481  Sterimol/B3: 3.35641
  Sterimol/B4: 4.41095  Sterimol/L: 15.4249 
 
 Surface and Volume Properties
  Accessible surface: 464.17  Positive charged surface: 309.029  Negative charged surface: 155.141  Volume: 215.125
  Hydrophobic surface: 410.678  Hydrophilic surface: 53.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.