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


PUBCHEM-ZINC05113824

 MMsINC code: MMs03201944
Type: Neutral
Formula: C7H13NO5S
SMILES:   S(CC(O)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C7H13NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/t4-,5+/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)=38.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.249 g/mol  logS: -0.26469  SlogP: -1.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420071  Sterimol/B1: 2.77316  Sterimol/B2: 3.32087  Sterimol/B3: 3.38256
  Sterimol/B4: 4.12594  Sterimol/L: 14.2304 
 
 Surface and Volume Properties
  Accessible surface: 427.541  Positive charged surface: 266.327  Negative charged surface: 161.214  Volume: 187.75
  Hydrophobic surface: 118.472  Hydrophilic surface: 309.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03201945
PUBCHEM-ZINC05113824