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


PUBCHEM-ZINC06394739

 MMsINC code: MMs03705113
Type: Ionized
Formula: C11H17NO5S-2
SMILES:   S1C(C)(C)C(NC1C(C(O)(C)C)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/p-2/t5-,6+,7+/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)=57.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.325 g/mol  logS: -1.75429  SlogP: -2.317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199592  Sterimol/B1: 2.55575  Sterimol/B2: 3.90216  Sterimol/B3: 4.43511
  Sterimol/B4: 5.31625  Sterimol/L: 12.5203 
 
 Surface and Volume Properties
  Accessible surface: 446.019  Positive charged surface: 239.346  Negative charged surface: 206.673  Volume: 243.125
  Hydrophobic surface: 196.002  Hydrophilic surface: 250.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs03705112
PUBCHEM-ZINC06394739