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


CHEMDIV-ZINC03658689

 MMsINC code: MMs00915539
Type: Neutral
Formula: C22H18FN3O2S
SMILES:   S(CC(OCC)=O)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(F)ccc1
InChI:   InChI=1/C22H18FN3O2S/c1-2-28-19(27)13-29-22-20-18(15-7-4-3-5-8-15)12-26(21(20)24-14-25-22)17-10-6-9-16(23)11-17/h3-12,14H,2,13H2,1H3

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)=99.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -8.32197  SlogP: 4.8818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341766  Sterimol/B1: 3.1994  Sterimol/B2: 3.22338  Sterimol/B3: 3.62045
  Sterimol/B4: 8.87687  Sterimol/L: 20.0185 
 
 Surface and Volume Properties
  Accessible surface: 674.697  Positive charged surface: 414.133  Negative charged surface: 256.2  Volume: 372.75
  Hydrophobic surface: 542.836  Hydrophilic surface: 131.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.