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


PUBCHEM-ZINC05355622

 MMsINC code: MMs03246858
Type: Neutral
Formula: C11H21NO4S
SMILES:   S=C(NCC(OC)OC)CCC1OCCCO1
InChI:   InChI=1/C11H21NO4S/c1-13-11(14-2)8-12-9(17)4-5-10-15-6-3-7-16-10/h10-11H,3-8H2,1-2H3,(H,12,17)

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)=62.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.358 g/mol  logS: -1.76439  SlogP: 1.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529017  Sterimol/B1: 2.57063  Sterimol/B2: 4.10314  Sterimol/B3: 4.65543
  Sterimol/B4: 5.2189  Sterimol/L: 15.8661 
 
 Surface and Volume Properties
  Accessible surface: 522.769  Positive charged surface: 433.599  Negative charged surface: 89.1702  Volume: 252
  Hydrophobic surface: 425.645  Hydrophilic surface: 97.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.