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


ENAMINE-ZINC06600726

 MMsINC code: MMs01682860
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2cc(NC(=O)C3=NN(CCCCC)C(=O)c4c3cccc4)ccc2nc1C
InChI:   InChI=1/C22H22N4O2S/c1-3-4-7-12-26-22(28)17-9-6-5-8-16(17)20(25-26)21(27)24-15-10-11-18-19(13-15)29-14(2)23-18/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,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)=105.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.31871  SlogP: 4.59352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474157  Sterimol/B1: 2.20401  Sterimol/B2: 2.80537  Sterimol/B3: 4.62942
  Sterimol/B4: 11.735  Sterimol/L: 19.5054 
 
 Surface and Volume Properties
  Accessible surface: 700.178  Positive charged surface: 432.027  Negative charged surface: 268.152  Volume: 381.25
  Hydrophobic surface: 580.366  Hydrophilic surface: 119.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.