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


ENAMINE-ZINC03340718

 MMsINC code: MMs01382981
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1cc(nc1NC(=O)c1ccc(NC(=O)C)cc1)-c1cc(n(CCC)c1C)C
InChI:   InChI=1/C21H24N4O2S/c1-5-10-25-13(2)11-18(14(25)3)19-12-28-21(23-19)24-20(27)16-6-8-17(9-7-16)22-15(4)26/h6-9,11-12H,5,10H2,1-4H3,(H,22,26)(H,23,24,27)

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)=76.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.92386  SlogP: 5.11554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104309  Sterimol/B1: 2.21228  Sterimol/B2: 2.45061  Sterimol/B3: 3.32204
  Sterimol/B4: 8.48967  Sterimol/L: 21.6073 
 
 Surface and Volume Properties
  Accessible surface: 688.658  Positive charged surface: 410.107  Negative charged surface: 273.338  Volume: 382.875
  Hydrophobic surface: 545.938  Hydrophilic surface: 142.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.