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


PUBCHEM-ZINC05501912

 MMsINC code: MMs03289181
Type: Neutral
Formula: C6H13NO5S2
SMILES:   S(CC(N)C(O)=O)CCCS(O)(=O)=O
InChI:   InChI=1/C6H13NO5S2/c7-5(6(8)9)4-13-2-1-3-14(10,11)12/h5H,1-4,7H2,(H,8,9)(H,10,11,12)/t5-/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)=22.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.304 g/mol  logS: -0.49194  SlogP: -1.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406898  Sterimol/B1: 3.13585  Sterimol/B2: 3.16606  Sterimol/B3: 3.44817
  Sterimol/B4: 3.61975  Sterimol/L: 15.1291 
 
 Surface and Volume Properties
  Accessible surface: 444.1  Positive charged surface: 259.534  Negative charged surface: 184.566  Volume: 193.25
  Hydrophobic surface: 146.495  Hydrophilic surface: 297.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03289182
PUBCHEM-ZINC05501912