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


ASINEX-ZINC04503279

 MMsINC code: MMs00344748
Type: Neutral
Formula: C14H18N2O4S
SMILES:   s1c(ccc1C)C1NC(=O)NC(C)=C1C(OCCOC)=O
InChI:   InChI=1/C14H18N2O4S/c1-8-4-5-10(21-8)12-11(9(2)15-14(18)16-12)13(17)20-7-6-19-3/h4-5,12H,6-7H2,1-3H3,(H2,15,16,18)/t12-/m1/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)=32.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.78026  SlogP: 1.96952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197919  Sterimol/B1: 2.26527  Sterimol/B2: 2.52719  Sterimol/B3: 5.18994
  Sterimol/B4: 8.93342  Sterimol/L: 13.1388 
 
 Surface and Volume Properties
  Accessible surface: 522.823  Positive charged surface: 352.908  Negative charged surface: 169.915  Volume: 283
  Hydrophobic surface: 398.077  Hydrophilic surface: 124.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.