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


IFLAB-ZINC04941729

 MMsINC code: MMs02068886
Type: Neutral
Formula: C18H15FN4O2S2
SMILES:   s1cccc1CNC(=O)C(=O)Nc1n(nc2c1CSC2)-c1ccc(F)cc1
InChI:   InChI=1/C18H15FN4O2S2/c19-11-3-5-12(6-4-11)23-16(14-9-26-10-15(14)22-23)21-18(25)17(24)20-8-13-2-1-7-27-13/h1-7H,8-10H2,(H,20,24)(H,21,25)

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)=122.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -5.33502  SlogP: 3.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053064  Sterimol/B1: 2.40486  Sterimol/B2: 4.59021  Sterimol/B3: 5.71305
  Sterimol/B4: 7.28365  Sterimol/L: 17.1785 
 
 Surface and Volume Properties
  Accessible surface: 643.43  Positive charged surface: 318.311  Negative charged surface: 325.118  Volume: 340.25
  Hydrophobic surface: 482.449  Hydrophilic surface: 160.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.