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


PUBCHEM-ZINC04766190

 MMsINC code: MMs03168370
Type: Neutral
Formula: C22H33NO3S
SMILES:   S1CC(N(C(=O)CCCCCC)C1CCc1ccccc1)C(OC(C)C)=O
InChI:   InChI=1/C22H33NO3S/c1-4-5-6-10-13-20(24)23-19(22(25)26-17(2)3)16-27-21(23)15-14-18-11-8-7-9-12-18/h7-9,11-12,17,19,21H,4-6,10,13-16H2,1-3H3/t19-,21-/m1/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)=65.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.576 g/mol  logS: -6.04231  SlogP: 4.81127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612232  Sterimol/B1: 2.09889  Sterimol/B2: 3.63455  Sterimol/B3: 3.68876
  Sterimol/B4: 12.5508  Sterimol/L: 16.7 
 
 Surface and Volume Properties
  Accessible surface: 732.231  Positive charged surface: 489.781  Negative charged surface: 242.45  Volume: 405
  Hydrophobic surface: 594.425  Hydrophilic surface: 137.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.