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


PUBCHEM-ZINC05410794

 MMsINC code: MMs03260314
Type: Neutral
Formula: C8H16N2O6S
SMILES:   S(=O)(=O)(CCC(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C8H16N2O6S/c9-5(7(11)12)1-3-17(15,16)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)=36.2449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.29 g/mol  logS: 0.52035  SlogP: -1.9948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706626  Sterimol/B1: 3.01503  Sterimol/B2: 3.16234  Sterimol/B3: 3.44408
  Sterimol/B4: 3.80052  Sterimol/L: 15.4033 
 
 Surface and Volume Properties
  Accessible surface: 479.931  Positive charged surface: 288.13  Negative charged surface: 191.801  Volume: 221.5
  Hydrophobic surface: 130.989  Hydrophilic surface: 348.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.