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


ASINEX-ZINC01771399

 MMsINC code: MMs00256663
Type: Neutral
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC(NCCOC)C(O)C1
InChI:   InChI=1/C7H15NO4S/c1-12-3-2-8-6-4-13(10,11)5-7(6)9/h6-9H,2-5H2,1H3/t6-,7-/m0/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)=38.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.44241  SlogP: -1.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129253  Sterimol/B1: 2.46927  Sterimol/B2: 3.54972  Sterimol/B3: 4.14286
  Sterimol/B4: 4.62268  Sterimol/L: 12.1402 
 
 Surface and Volume Properties
  Accessible surface: 408.895  Positive charged surface: 297.943  Negative charged surface: 110.952  Volume: 185.375
  Hydrophobic surface: 269.094  Hydrophilic surface: 139.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00256664
ASINEX-ZINC01771399