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


ASINEX-ZINC00469669

 MMsINC code: MMs00136279
Type: Neutral
Formula: C15H22N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCCC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C15H22N2O4S/c1-16(12-15(18)17-10-4-3-5-11-17)22(19,20)14-8-6-13(21-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3

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)=52.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.16955  SlogP: 1.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556873  Sterimol/B1: 2.27951  Sterimol/B2: 2.68191  Sterimol/B3: 4.78767
  Sterimol/B4: 7.14661  Sterimol/L: 17.0146 
 
 Surface and Volume Properties
  Accessible surface: 563.516  Positive charged surface: 405.633  Negative charged surface: 157.883  Volume: 305
  Hydrophobic surface: 479.572  Hydrophilic surface: 83.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.