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


NCID-ZINC01603482

 MMsINC code: MMs02256146
Type: Neutral
Formula: C6H11NO5S
SMILES:   S(C(O)(C(O)=O)C)CC(N)C(O)=O
InChI:   InChI=1/C6H11NO5S/c1-6(12,5(10)11)13-2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,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)=45.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.222 g/mol  logS: -0.44609  SlogP: -1.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133629  Sterimol/B1: 1.969  Sterimol/B2: 3.54891  Sterimol/B3: 3.86922
  Sterimol/B4: 4.62146  Sterimol/L: 11.717 
 
 Surface and Volume Properties
  Accessible surface: 392.512  Positive charged surface: 232.685  Negative charged surface: 159.826  Volume: 173.125
  Hydrophobic surface: 80.3544  Hydrophilic surface: 312.1576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02256147
NCID-ZINC01603482