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


ENAMINE-ZINC03168382

 MMsINC code: MMs01293411
Type: Ionized
Formula: C9H17NO4S
SMILES:   S(=O)(=O)([O-])CCC[N+]1(CCC(=O)CC1)C
InChI:   InChI=1/C9H17NO4S/c1-10(5-2-8-15(12,13)14)6-3-9(11)4-7-10/h2-8H2,1H3

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)=15.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.304 g/mol  logS: 0.10408  SlogP: -0.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14993  Sterimol/B1: 1.969  Sterimol/B2: 3.24574  Sterimol/B3: 4.57562
  Sterimol/B4: 4.80046  Sterimol/L: 13.4015 
 
 Surface and Volume Properties
  Accessible surface: 419.472  Positive charged surface: 250.59  Negative charged surface: 168.882  Volume: 211.875
  Hydrophobic surface: 231.498  Hydrophilic surface: 187.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01293410
ENAMINE-ZINC03168382