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


NCID-ZINC05699612

 MMsINC code: MMs02486299
Type: Neutral
Formula: C20H32O10S2
SMILES:   S(C(SCC)(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C)COC(=O)C)CC
InChI:   InChI=1/C20H32O10S2/c1-8-31-20(32-9-2,11-27-13(4)22)19(30-16(7)25)18(29-15(6)24)17(28-14(5)23)10-26-12(3)21/h17-19H,8-11H2,1-7H3/t17-,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)=94.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.598 g/mol  logS: -4.36233  SlogP: 2.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379074  Sterimol/B1: 2.47189  Sterimol/B2: 4.17762  Sterimol/B3: 8.79307
  Sterimol/B4: 9.55797  Sterimol/L: 14.7833 
 
 Surface and Volume Properties
  Accessible surface: 760.576  Positive charged surface: 471.662  Negative charged surface: 288.913  Volume: 448.625
  Hydrophobic surface: 556.165  Hydrophilic surface: 204.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.