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


NCID-ZINC05732110

 MMsINC code: MMs02491348
Type: Neutral
Formula: C20H26O9S2
SMILES:   S(=O)(=O)(Cc1ccccc1)C(S(=O)(=O)Cc1ccccc1)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C20H26O9S2/c21-11-16(22)17(23)18(24)19(25)20(30(26,27)12-14-7-3-1-4-8-14)31(28,29)13-15-9-5-2-6-10-15/h1-10,16-25H,11-13H2/t16-,17-,18+,19-/m1/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)=123.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.551 g/mol  logS: -2.21671  SlogP: -0.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754717  Sterimol/B1: 2.52579  Sterimol/B2: 3.31872  Sterimol/B3: 3.71028
  Sterimol/B4: 10.7398  Sterimol/L: 18.6557 
 
 Surface and Volume Properties
  Accessible surface: 687.384  Positive charged surface: 397.24  Negative charged surface: 290.145  Volume: 401.25
  Hydrophobic surface: 472.708  Hydrophilic surface: 214.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02491349
NCID-ZINC05732110