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


NCID-ZINC05063390

 MMsINC code: MMs02435099
Type: Neutral
Formula: C20H33NO9S2
SMILES:   S(C(SCC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)CNC(=O)C)CC
InChI:   InChI=1/C20H33NO9S2/c1-8-31-20(32-9-2)19(30-15(7)26)18(29-14(6)25)17(28-13(5)24)16(27-12(4)23)10-21-11(3)22/h16-20H,8-10H2,1-7H3,(H,21,22)/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)=73.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.614 g/mol  logS: -3.9515  SlogP: 1.6816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315123  Sterimol/B1: 4.22096  Sterimol/B2: 5.22884  Sterimol/B3: 6.55451
  Sterimol/B4: 8.88386  Sterimol/L: 16.9184 
 
 Surface and Volume Properties
  Accessible surface: 763.239  Positive charged surface: 478.503  Negative charged surface: 284.736  Volume: 454.125
  Hydrophobic surface: 570.485  Hydrophilic surface: 192.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.