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


ANALYTICONDISCOVERY-ZINC08296712

 MMsINC code: MMs00039525
Type: Neutral
Formula: C22H20F3N3O3S
SMILES:   S(CC(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C22H20F3N3O3S/c1-32-11-18(29)26-17-7-8-28-19(17)20(30)27-16-6-5-13(10-15(16)21(28)31)12-3-2-4-14(9-12)22(23,24)25/h2-6,9-10,17,19H,7-8,11H2,1H3,(H,26,29)(H,27,30)/t17-,19-/m0/s1

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)=144.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.48 g/mol  logS: -6.77394  SlogP: 3.6983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877572  Sterimol/B1: 2.11476  Sterimol/B2: 3.628  Sterimol/B3: 5.10439
  Sterimol/B4: 8.27671  Sterimol/L: 20.7402 
 
 Surface and Volume Properties
  Accessible surface: 697.687  Positive charged surface: 336.504  Negative charged surface: 350.368  Volume: 391.75
  Hydrophobic surface: 428.009  Hydrophilic surface: 269.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.