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


COMGENEX-ZINC04510876

 MMsINC code: MMs01143599
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)N1CCCCC1
InChI:   InChI=1/C20H22N2OS/c1-15(16-8-4-2-5-9-16)22-18(14-17-10-13-24-20(17)22)19(23)21-11-6-3-7-12-21/h2,4-5,8-10,13-15H,3,6-7,11-12H2,1H3/t15-/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)=102.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -5.02936  SlogP: 5.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206851  Sterimol/B1: 2.27489  Sterimol/B2: 5.62417  Sterimol/B3: 6.27625
  Sterimol/B4: 6.37532  Sterimol/L: 13.2295 
 
 Surface and Volume Properties
  Accessible surface: 568.88  Positive charged surface: 345.708  Negative charged surface: 217.476  Volume: 330.75
  Hydrophobic surface: 525.429  Hydrophilic surface: 43.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.