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


PUBCHEM-ZINC05410849

 MMsINC code: MMs03260330
Type: Neutral
Formula: C8H16N2O5S
SMILES:   S(=O)(CCC(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C8H16N2O5S/c9-5(7(11)12)1-3-16(15)4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/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)=40.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.291 g/mol  logS: 0.37087  SlogP: -1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629331  Sterimol/B1: 2.82037  Sterimol/B2: 3.30755  Sterimol/B3: 4.02159
  Sterimol/B4: 4.12034  Sterimol/L: 15.3931 
 
 Surface and Volume Properties
  Accessible surface: 473.756  Positive charged surface: 316.37  Negative charged surface: 157.387  Volume: 216.25
  Hydrophobic surface: 154.275  Hydrophilic surface: 319.481
 
 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.