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


OTAVA-ZINC05237207

 MMsINC code: MMs02590722
Type: Neutral
Formula: C22H20FN3O2S
SMILES:   S\C(=N/N=C/c1cc(OC)c(OCc2ccc(F)cc2)cc1)\Nc1ccccc1
InChI:   InChI=1/C22H20FN3O2S/c1-27-21-13-17(14-24-26-22(29)25-19-5-3-2-4-6-19)9-12-20(21)28-15-16-7-10-18(23)11-8-16/h2-14H,15H2,1H3,(H2,25,26,29)/b24-14+

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)=122.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -6.89694  SlogP: 5.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234507  Sterimol/B1: 2.35072  Sterimol/B2: 3.31962  Sterimol/B3: 3.91907
  Sterimol/B4: 9.63719  Sterimol/L: 22.3451 
 
 Surface and Volume Properties
  Accessible surface: 719.566  Positive charged surface: 421.571  Negative charged surface: 297.995  Volume: 383.375
  Hydrophobic surface: 603.883  Hydrophilic surface: 115.683
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.