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


IFLAB-ZINC00937595

 MMsINC code: MMs01980666
Type: Neutral
Formula: C19H18FN3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C19H18FN3O3S2/c20-14-5-3-13(4-6-14)11-18(24)22-19-21-16-8-7-15(12-17(16)27-19)28(25,26)23-9-1-2-10-23/h3-8,12H,1-2,9-11H2,(H,21,22,24)

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)=55.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -5.46411  SlogP: 3.40107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628845  Sterimol/B1: 3.87887  Sterimol/B2: 4.62602  Sterimol/B3: 4.63405
  Sterimol/B4: 4.97238  Sterimol/L: 19.1556 
 
 Surface and Volume Properties
  Accessible surface: 660.115  Positive charged surface: 379.625  Negative charged surface: 280.491  Volume: 356.75
  Hydrophobic surface: 530.864  Hydrophilic surface: 129.251
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.