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


NCID-ZINC04403342

 MMsINC code: MMs02384717
Type: Neutral
Formula: C20H26O5S2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C20H26O5S2/c21-11-16(22)17(23)18(24)19(25)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/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)=127.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.555 g/mol  logS: -3.97813  SlogP: 2.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977285  Sterimol/B1: 2.50281  Sterimol/B2: 2.96897  Sterimol/B3: 4.03592
  Sterimol/B4: 12.6517  Sterimol/L: 17.5229 
 
 Surface and Volume Properties
  Accessible surface: 704.677  Positive charged surface: 427.952  Negative charged surface: 276.725  Volume: 386
  Hydrophobic surface: 496.197  Hydrophilic surface: 208.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.