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


NCID-ZINC01729226

 MMsINC code: MMs02352346
Type: Ionized
Formula: C10H16O4S-2
SMILES:   S(CC(C(=O)[O-])(C)C)CC(C(=O)[O-])(C)C
InChI:   InChI=1/C10H18O4S/c1-9(2,7(11)12)5-15-6-10(3,4)8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)/p-2

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)=36.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.3 g/mol  logS: -1.66592  SlogP: -0.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15006  Sterimol/B1: 2.3932  Sterimol/B2: 2.49547  Sterimol/B3: 4.91578
  Sterimol/B4: 4.94961  Sterimol/L: 12.8041 
 
 Surface and Volume Properties
  Accessible surface: 441.092  Positive charged surface: 250.247  Negative charged surface: 190.846  Volume: 217.375
  Hydrophobic surface: 221.979  Hydrophilic surface: 219.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02352345
NCID-ZINC01729226