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


ENAMINE-ZINC03244843

 MMsINC code: MMs01326990
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)Nc1ccccc1C(CC)C)c1ncnc2c1cccc2
InChI:   InChI=1/C20H21N3OS/c1-3-14(2)15-8-4-7-11-18(15)23-19(24)12-25-20-16-9-5-6-10-17(16)21-13-22-20/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)/t14-/m1/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)=89.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -7.16964  SlogP: 4.8741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276092  Sterimol/B1: 2.11217  Sterimol/B2: 2.69132  Sterimol/B3: 4.46192
  Sterimol/B4: 8.8814  Sterimol/L: 17.6785 
 
 Surface and Volume Properties
  Accessible surface: 625.761  Positive charged surface: 388.701  Negative charged surface: 232.357  Volume: 345.625
  Hydrophobic surface: 460.975  Hydrophilic surface: 164.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.