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


CHEMDIV-ZINC03022498

 MMsINC code: MMs00903207
Type: Neutral
Formula: C22H20BrFN4O3S
SMILES:   Brc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(CC3)c3ncccc3)c(F)cc2)cc1
InChI:   InChI=1/C22H20BrFN4O3S/c23-17-5-7-18(8-6-17)26-22(29)16-4-9-19(24)20(15-16)32(30,31)28-13-11-27(12-14-28)21-3-1-2-10-25-21/h1-10,15H,11-14H2,(H,26,29)

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)=133.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.395 g/mol  logS: -5.57751  SlogP: 3.7464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105036  Sterimol/B1: 2.747  Sterimol/B2: 3.14006  Sterimol/B3: 5.95633
  Sterimol/B4: 9.4199  Sterimol/L: 19.2426 
 
 Surface and Volume Properties
  Accessible surface: 715.057  Positive charged surface: 376.497  Negative charged surface: 338.56  Volume: 415.5
  Hydrophobic surface: 601.349  Hydrophilic surface: 113.708
 
 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.