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


NCID-ZINC01595851

 MMsINC code: MMs02250053
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-/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)=5.3334 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: 0.0540797  Sterimol/B1: 3.23101  Sterimol/B2: 3.47232  Sterimol/B3: 4.01497
  Sterimol/B4: 4.35902  Sterimol/L: 14.3259 
 
 Surface and Volume Properties
  Accessible surface: 425.317  Positive charged surface: 248.264  Negative charged surface: 177.053  Volume: 186.125
  Hydrophobic surface: 90.1849  Hydrophilic surface: 335.1321
 
 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


MMs02250054
NCID-ZINC01595851