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


PUBCHEM-ZINC03207086

 MMsINC code: MMs03007805
Type: Neutral
Formula: C14H24NO3S+
SMILES:   s1c[n+](CC(OCCCCCC)=O)c(C)c1CCO
InChI:   InChI=1/C14H24NO3S/c1-3-4-5-6-9-18-14(17)10-15-11-19-13(7-8-16)12(15)2/h11,16H,3-10H2,1-2H3/q+1

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)=40.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.416 g/mol  logS: -2.90574  SlogP: 2.26869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318549  Sterimol/B1: 2.92592  Sterimol/B2: 3.18918  Sterimol/B3: 3.55695
  Sterimol/B4: 5.43566  Sterimol/L: 20.0665 
 
 Surface and Volume Properties
  Accessible surface: 584.24  Positive charged surface: 433.339  Negative charged surface: 150.901  Volume: 290.125
  Hydrophobic surface: 449.622  Hydrophilic surface: 134.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.