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


IFLAB-ZINC04105861

 MMsINC code: MMs02016202
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)CCCC)C1
InChI:   InChI=1/C16H18FN3O2S/c1-2-3-4-15(21)18-16-13-9-23(22)10-14(13)19-20(16)12-7-5-11(17)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,18,21)/t23-/m0/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)=104.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.09622  SlogP: 3.4352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056468  Sterimol/B1: 2.7102  Sterimol/B2: 3.63735  Sterimol/B3: 5.2539
  Sterimol/B4: 8.27152  Sterimol/L: 15.0803 
 
 Surface and Volume Properties
  Accessible surface: 573.465  Positive charged surface: 364.499  Negative charged surface: 208.966  Volume: 302.125
  Hydrophobic surface: 463.997  Hydrophilic surface: 109.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.