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


CHEMDIV-ZINC06819150

 MMsINC code: MMs01042659
Type: Neutral
Formula: C20H27N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N(CCC)CCC
InChI:   InChI=1/C20H27N3O3S/c1-4-11-22(12-5-2)20(24)19-14-17(15-21(19)3)27(25,26)23-13-10-16-8-6-7-9-18(16)23/h6-9,14-15H,4-5,10-13H2,1-3H3

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)=103.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -2.89442  SlogP: 3.39787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867823  Sterimol/B1: 2.27076  Sterimol/B2: 3.34266  Sterimol/B3: 4.657
  Sterimol/B4: 9.13688  Sterimol/L: 16.7491 
 
 Surface and Volume Properties
  Accessible surface: 627.77  Positive charged surface: 414.887  Negative charged surface: 212.882  Volume: 376.125
  Hydrophobic surface: 495.898  Hydrophilic surface: 131.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.