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


PUBCHEM-ZINC05605562

MMsINC code: MMs03322647

Type: Neutral
Formula: C13H20N2O5S
SMILES:   S1CC2N(C(OC)=O)C(=O)NC2C1CCCCC(OC)=O
InChI:   InChI=1/C13H20N2O5S/c1-19-10(16)6-4-3-5-9-11-8(7-21-9)15(12(17)14-11)13(18)20-2/h8-9,11H,3-7H2,1-2H3,(H,14,17)/t8-,9-,11-/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)=25.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.378 g/mol  logS: -2.14743  SlogP: 1.364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523873  Sterimol/B1: 3.32398  Sterimol/B2: 3.38324  Sterimol/B3: 3.84678
  Sterimol/B4: 5.45005  Sterimol/L: 18.8355 
 
 Surface and Volume Properties
  Accessible surface: 560.38  Positive charged surface: 430.946  Negative charged surface: 129.434  Volume: 282
  Hydrophobic surface: 387.366  Hydrophilic surface: 173.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.