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


IFLAB-ZINC04106256

 MMsINC code: MMs02016356
Type: Neutral
Formula: C16H12FN3O2S2
SMILES:   s1cccc1C(=O)Nc1n(nc2c1CS(=O)C2)-c1ccc(F)cc1
InChI:   InChI=1/C16H12FN3O2S2/c17-10-3-5-11(6-4-10)20-15(12-8-24(22)9-13(12)19-20)18-16(21)14-2-1-7-23-14/h1-7H,8-9H2,(H,18,21)/t24-/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)=114.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.421 g/mol  logS: -4.43122  SlogP: 3.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061776  Sterimol/B1: 2.62165  Sterimol/B2: 3.47131  Sterimol/B3: 4.8846
  Sterimol/B4: 8.95461  Sterimol/L: 13.6685 
 
 Surface and Volume Properties
  Accessible surface: 552.08  Positive charged surface: 276.692  Negative charged surface: 275.388  Volume: 299.25
  Hydrophobic surface: 464.362  Hydrophilic surface: 87.718
 
 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.