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


ENAMINE-ZINC06587451

 MMsINC code: MMs01679077
Type: Neutral
Formula: C12H18N2O4S
SMILES:   S(=O)(=O)(N(CCCOC)CC(=O)N)c1ccccc1
InChI:   InChI=1/C12H18N2O4S/c1-18-9-5-8-14(10-12(13)15)19(16,17)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,13,15)

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)=37.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -1.92141  SlogP: 0.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157539  Sterimol/B1: 2.51108  Sterimol/B2: 5.12164  Sterimol/B3: 5.83617
  Sterimol/B4: 6.72953  Sterimol/L: 11.9716 
 
 Surface and Volume Properties
  Accessible surface: 509.958  Positive charged surface: 334.238  Negative charged surface: 175.719  Volume: 259.75
  Hydrophobic surface: 345.077  Hydrophilic surface: 164.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.