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


CHEMDIV-ZINC04914404

 MMsINC code: MMs00965801
Type: Tautomer
Formula: C22H20FN3S
SMILES:   S(Cc1cc(ccc1C)C)c1nc2c(n1Cc1ccccc1F)cncc2
InChI:   InChI=1/C22H20FN3S/c1-15-7-8-16(2)18(11-15)14-27-22-25-20-9-10-24-12-21(20)26(22)13-17-5-3-4-6-19(17)23/h3-12H,13-14H2,1-2H3

Download   format file 
Drug Similarity  |  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)=74.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.487 g/mol  logS: -6.84221  SlogP: 6.06064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107587  Sterimol/B1: 2.37031  Sterimol/B2: 4.43076  Sterimol/B3: 5.50398
  Sterimol/B4: 7.63936  Sterimol/L: 15.0893 
 
 Surface and Volume Properties
  Accessible surface: 639.079  Positive charged surface: 399.802  Negative charged surface: 239.278  Volume: 363
  Hydrophobic surface: 575.966  Hydrophilic surface: 63.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00965800
CHEMDIV-ZINC04914404