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


ENAMINE-ZINC03452639

 MMsINC code: MMs01451729
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(CC(=O)Nc1ccccc1C(C)(C)C)c1nncn1-c1ccccc1
InChI:   InChI=1/C20H22N4OS/c1-20(2,3)16-11-7-8-12-17(16)22-18(25)13-26-19-23-21-14-24(19)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3,(H,22,25)

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)=139.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -7.02695  SlogP: 4.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040333  Sterimol/B1: 2.86556  Sterimol/B2: 4.07049  Sterimol/B3: 4.2493
  Sterimol/B4: 6.68653  Sterimol/L: 17.7613 
 
 Surface and Volume Properties
  Accessible surface: 633.639  Positive charged surface: 364.353  Negative charged surface: 269.286  Volume: 354.5
  Hydrophobic surface: 486.339  Hydrophilic surface: 147.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.