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


ASINEX-ZINC01057624

 MMsINC code: MMs00228256
Type: Neutral
Formula: C20H26FN5O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1nnc(n1C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C20H26FN5O2S/c1-13(22-19(28)15-10-6-7-11-16(15)21)18-24-25-20(26(18)2)29-12-17(27)23-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27)/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)=45.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.51228  SlogP: 3.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034848  Sterimol/B1: 2.38685  Sterimol/B2: 2.94519  Sterimol/B3: 5.39555
  Sterimol/B4: 8.12172  Sterimol/L: 22.4199 
 
 Surface and Volume Properties
  Accessible surface: 726.735  Positive charged surface: 470.804  Negative charged surface: 255.931  Volume: 389.625
  Hydrophobic surface: 560.304  Hydrophilic surface: 166.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.