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


PUBCHEM-ZINC05131655

 MMsINC code: MMs03206533
Type: Neutral
Formula: C7H14N2O5S
SMILES:   S(=O)(CC(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C7H14N2O5S/c8-4(6(10)11)1-2-15(14)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-,15+/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)=43.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.264 g/mol  logS: 0.57264  SlogP: -2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823387  Sterimol/B1: 3.32156  Sterimol/B2: 3.47923  Sterimol/B3: 3.50712
  Sterimol/B4: 4.14611  Sterimol/L: 14.1319 
 
 Surface and Volume Properties
  Accessible surface: 442.67  Positive charged surface: 288.398  Negative charged surface: 154.272  Volume: 199
  Hydrophobic surface: 122.63  Hydrophilic surface: 320.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.