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


PUBCHEM-ZINC05410814

 MMsINC code: MMs03260319
Type: Neutral
Formula: C6H12N2O6S
SMILES:   S(=O)(=O)(NCC(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C6H12N2O6S/c7-4(6(11)12)1-2-15(13,14)8-3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m1/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)=10.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.236 g/mol  logS: 0.71619  SlogP: -2.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100827  Sterimol/B1: 3.33328  Sterimol/B2: 3.43985  Sterimol/B3: 3.49161
  Sterimol/B4: 3.89498  Sterimol/L: 14.0259 
 
 Surface and Volume Properties
  Accessible surface: 422.96  Positive charged surface: 240.179  Negative charged surface: 182.78  Volume: 187
  Hydrophobic surface: 86.7819  Hydrophilic surface: 336.1781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03260320
PUBCHEM-ZINC05410814