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


NCID-ZINC01713554

 MMsINC code: MMs02340000
Type: Neutral
Formula: C22H32O6S
SMILES:   S(OCC)(=O)(=O)CC(OC1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)=O
InChI:   InChI=1/C22H32O6S/c1-3-27-29(25,26)13-21(24)28-20-9-8-19-18-6-4-14-12-15(23)5-7-16(14)17(18)10-11-22(19,20)2/h12,16-20H,3-11,13H2,1-2H3/t16-,17+,18+,19-,20+,22-/m0/s1

Download   format file 
Drug Similarity  |  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)=79.8706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.558 g/mol  logS: -5.2525  SlogP: 3.4063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767513  Sterimol/B1: 2.85126  Sterimol/B2: 2.86642  Sterimol/B3: 5.33157
  Sterimol/B4: 7.93249  Sterimol/L: 18.7938 
 
 Surface and Volume Properties
  Accessible surface: 671.003  Positive charged surface: 439.74  Negative charged surface: 231.263  Volume: 393.125
  Hydrophobic surface: 484.873  Hydrophilic surface: 186.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.