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


NCID-ZINC05734801

 MMsINC code: MMs02492690
Type: Neutral
Formula: C21H28O6S2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C(O)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C21H28O6S2/c22-11-16(23)17(24)18(25)19(26)20(27)21(28-12-14-7-3-1-4-8-14)29-13-15-9-5-2-6-10-15/h1-10,16-27H,11-13H2/t16-,17-,18-,19+,20+/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)=136.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.581 g/mol  logS: -3.77559  SlogP: 1.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674575  Sterimol/B1: 2.54066  Sterimol/B2: 3.48684  Sterimol/B3: 3.52672
  Sterimol/B4: 13.5315  Sterimol/L: 18.482 
 
 Surface and Volume Properties
  Accessible surface: 746.481  Positive charged surface: 450.708  Negative charged surface: 295.773  Volume: 409.125
  Hydrophobic surface: 501.498  Hydrophilic surface: 244.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.