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


ASINEX-ZINC04848405

 MMsINC code: MMs00378789
Type: Neutral
Formula: C20H25FN4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCC(C)C)c1cc(F)ccc1
InChI:   InChI=1/C20H25FN4O3S/c1-14(2)8-9-22-18(27)13-25(16-5-3-4-15(21)12-16)19(28)7-6-17(26)24-20-23-10-11-29-20/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,22,27)(H,23,24,26)

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)=74.3938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.73959  SlogP: 3.1964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489142  Sterimol/B1: 2.2969  Sterimol/B2: 3.2824  Sterimol/B3: 4.8478
  Sterimol/B4: 9.56188  Sterimol/L: 21.6953 
 
 Surface and Volume Properties
  Accessible surface: 725.215  Positive charged surface: 467.96  Negative charged surface: 257.256  Volume: 389.25
  Hydrophobic surface: 545.589  Hydrophilic surface: 179.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.