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


ASINEX-ZINC01771809

 MMsINC code: MMs00256696
Type: Neutral
Formula: C6H13NO4S
SMILES:   S1(=O)(=O)CC(NCCO)C(O)C1
InChI:   InChI=1/C6H13NO4S/c8-2-1-7-5-3-12(10,11)4-6(5)9/h5-9H,1-4H2/t5-,6+/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)=35.5026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.239 g/mol  logS: 0.78759  SlogP: -2.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136933  Sterimol/B1: 2.46599  Sterimol/B2: 2.63238  Sterimol/B3: 3.67986
  Sterimol/B4: 5.25875  Sterimol/L: 10.8268 
 
 Surface and Volume Properties
  Accessible surface: 370.788  Positive charged surface: 252.263  Negative charged surface: 118.525  Volume: 163.625
  Hydrophobic surface: 192.183  Hydrophilic surface: 178.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.