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


ALFAAESAR-ZINC01691392

 MMsINC code: MMs00021895
Type: Neutral
Formula: C5H11NO4S
SMILES:   S(=O)(=O)(CCC(N)C(O)=O)C
InChI:   InChI=1/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/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)=23.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.212 g/mol  logS: 0.40932  SlogP: -1.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100858  Sterimol/B1: 2.75256  Sterimol/B2: 3.75302  Sterimol/B3: 3.9515
  Sterimol/B4: 3.95525  Sterimol/L: 11.5969 
 
 Surface and Volume Properties
  Accessible surface: 354.387  Positive charged surface: 197.697  Negative charged surface: 156.69  Volume: 150.875
  Hydrophobic surface: 142.365  Hydrophilic surface: 212.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.