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


PUBCHEM-ZINC03120697

 MMsINC code: MMs02996289
Type: Neutral
Formula: C14H26NO5S+
SMILES:   S(O)(=O)(=O)CCC[N+]1(CCCCC1)CC(O)COCC#C
InChI:   InChI=1/C14H25NO5S/c1-2-10-20-13-14(16)12-15(7-4-3-5-8-15)9-6-11-21(17,18)19/h1,14,16H,3-13H2/p+1/t14-/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)=85.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.43 g/mol  logS: -1.19327  SlogP: -0.289992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106265  Sterimol/B1: 2.44571  Sterimol/B2: 2.76734  Sterimol/B3: 4.62347
  Sterimol/B4: 8.45391  Sterimol/L: 16.6011 
 
 Surface and Volume Properties
  Accessible surface: 574.368  Positive charged surface: 358.085  Negative charged surface: 216.282  Volume: 298.875
  Hydrophobic surface: 373.107  Hydrophilic surface: 201.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs02996290
PUBCHEM-ZINC03120697