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


IFLAB-ZINC04941734

 MMsINC code: MMs02068890
Type: Neutral
Formula: C18H19FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)N2CCCCC2)C1
InChI:   InChI=1/C18H19FN4O2S/c19-12-4-6-13(7-5-12)23-16(14-10-26-11-15(14)21-23)20-17(24)18(25)22-8-2-1-3-9-22/h4-7H,1-3,8-11H2,(H,20,24)

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)=125.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.40861  SlogP: 3.242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101445  Sterimol/B1: 3.96242  Sterimol/B2: 4.10245  Sterimol/B3: 5.08452
  Sterimol/B4: 8.25463  Sterimol/L: 14.169 
 
 Surface and Volume Properties
  Accessible surface: 591.123  Positive charged surface: 342.392  Negative charged surface: 248.731  Volume: 332.125
  Hydrophobic surface: 450.833  Hydrophilic surface: 140.29
 
 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.