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


ENAMINE-ZINC03227438

 MMsINC code: MMs01317079
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1c2c(CC(CC2C)(C)C)c(C#N)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2OS/c1-12-5-7-14(8-6-12)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)=92.3947 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: 0.0299747  Sterimol/B1: 3.25469  Sterimol/B2: 3.596  Sterimol/B3: 5.1552
  Sterimol/B4: 5.31247  Sterimol/L: 18.3008 
 
 Surface and Volume Properties
  Accessible surface: 598.218  Positive charged surface: 354.601  Negative charged surface: 243.617  Volume: 335.5
  Hydrophobic surface: 445.325  Hydrophilic surface: 152.893
 
 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.