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


ENAMINE-ZINC03235413

 MMsINC code: MMs01321495
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1c2c(CC(CC2C)(C)C)c(C#N)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C20H22N2OS/c1-12-7-5-6-8-14(12)18(23)22-19-16(11-21)15-10-20(3,4)9-13(2)17(15)24-19/h5-8,13H,9-10H2,1-4H3,(H,22,23)/t13-/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)=103.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -6.46575  SlogP: 5.25637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386057  Sterimol/B1: 2.74101  Sterimol/B2: 3.26029  Sterimol/B3: 3.87124
  Sterimol/B4: 8.00391  Sterimol/L: 17.35 
 
 Surface and Volume Properties
  Accessible surface: 589.352  Positive charged surface: 357.409  Negative charged surface: 231.943  Volume: 336.375
  Hydrophobic surface: 447.165  Hydrophilic surface: 142.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.