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


CHEMDIV-ZINC03658696

 MMsINC code: MMs00915541
Type: Neutral
Formula: C22H18FN3O2S
SMILES:   S(C(C(OC)=O)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(F)ccc1
InChI:   InChI=1/C22H18FN3O2S/c1-14(22(27)28-2)29-21-19-18(15-7-4-3-5-8-15)12-26(20(19)24-13-25-21)17-10-6-9-16(23)11-17/h3-14H,1-2H3/t14-/m1/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)=110.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -8.32197  SlogP: 4.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552808  Sterimol/B1: 2.3347  Sterimol/B2: 3.18334  Sterimol/B3: 4.61633
  Sterimol/B4: 9.13612  Sterimol/L: 18.5715 
 
 Surface and Volume Properties
  Accessible surface: 658.978  Positive charged surface: 403.756  Negative charged surface: 249.878  Volume: 370.625
  Hydrophobic surface: 545.775  Hydrophilic surface: 113.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.