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


COMGENEX-ZINC04506099

 MMsINC code: MMs01142674
Type: Neutral
Formula: C22H36N2O3S
SMILES:   s1cc(nc1CN(C(=O)CC(CC(C)(C)C)C)C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C22H36N2O3S/c1-6-27-21(26)18-15-28-19(23-18)14-24(17-10-8-7-9-11-17)20(25)12-16(2)13-22(3,4)5/h15-17H,6-14H2,1-5H3/t16-/m0/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)=106.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.607 g/mol  logS: -5.75992  SlogP: 5.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149946  Sterimol/B1: 3.02686  Sterimol/B2: 3.35131  Sterimol/B3: 4.5675
  Sterimol/B4: 11.2717  Sterimol/L: 14.4589 
 
 Surface and Volume Properties
  Accessible surface: 719.13  Positive charged surface: 502.563  Negative charged surface: 216.567  Volume: 415.375
  Hydrophobic surface: 563.637  Hydrophilic surface: 155.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.