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


PUBCHEM-ZINC06042837

 MMsINC code: MMs03509470
Type: Neutral
Formula: C22H36N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CCCC)CC)C(CC)(C)C
InChI:   InChI=1/C22H36N2O2S/c1-6-9-10-14(7-2)20(26)24-21-18(19(23)25)16-12-11-15(13-17(16)27-21)22(4,5)8-3/h14-15H,6-13H2,1-5H3,(H2,23,25)(H,24,26)/t14-,15-/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)=91.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.608 g/mol  logS: -7.94079  SlogP: 5.54294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533661  Sterimol/B1: 2.48008  Sterimol/B2: 3.86456  Sterimol/B3: 5.98947
  Sterimol/B4: 7.48718  Sterimol/L: 20.0218 
 
 Surface and Volume Properties
  Accessible surface: 699.353  Positive charged surface: 483.362  Negative charged surface: 215.991  Volume: 402.75
  Hydrophobic surface: 487.168  Hydrophilic surface: 212.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.