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


ASINEX-ZINC04688625

 MMsINC code: MMs00359935
Type: Neutral
Formula: C15H24N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(CC)CC)c1ccccc1
InChI:   InChI=1/C15H24N2O2S/c1-3-14(4-2)16-10-12-17(13-11-16)20(18,19)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3

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)=75.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.435 g/mol  logS: -2.40313  SlogP: 2.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187788  Sterimol/B1: 3.68264  Sterimol/B2: 3.85894  Sterimol/B3: 4.16857
  Sterimol/B4: 5.40462  Sterimol/L: 13.6664 
 
 Surface and Volume Properties
  Accessible surface: 500.413  Positive charged surface: 332.82  Negative charged surface: 167.594  Volume: 291
  Hydrophobic surface: 408.27  Hydrophilic surface: 92.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00359936
ASINEX-ZINC04688625