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


CHEMDIV-ZINC02967275

 MMsINC code: MMs00899557
Type: Neutral
Formula: C22H20FN5O3S
SMILES:   S(CC(=O)N)C=1N2C(=NC(CCC(=O)NCc3ccc(F)cc3)C2=O)c2c(N=1)cccc2
InChI:   InChI=1/C22H20FN5O3S/c23-14-7-5-13(6-8-14)11-25-19(30)10-9-17-21(31)28-20(26-17)15-3-1-2-4-16(15)27-22(28)32-12-18(24)29/h1-8,17H,9-12H2,(H2,24,29)(H,25,30)/t17-/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)=55.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.498 g/mol  logS: -6.36192  SlogP: 2.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264574  Sterimol/B1: 2.46431  Sterimol/B2: 3.66353  Sterimol/B3: 3.67714
  Sterimol/B4: 9.89069  Sterimol/L: 22.2929 
 
 Surface and Volume Properties
  Accessible surface: 739.409  Positive charged surface: 438.935  Negative charged surface: 300.474  Volume: 397.625
  Hydrophobic surface: 493.455  Hydrophilic surface: 245.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.