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


CHEMDIV-ZINC06728049

 MMsINC code: MMs01002757
Type: Neutral
Formula: C12H10FN3O2S
SMILES:   s1ccnc1NC(=O)CNC(=O)c1ccccc1F
InChI:   InChI=1/C12H10FN3O2S/c13-9-4-2-1-3-8(9)11(18)15-7-10(17)16-12-14-5-6-19-12/h1-6H,7H2,(H,15,18)(H,14,16,17)

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)=52.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -3.29379  SlogP: 1.6507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00316725  Sterimol/B1: 2.37305  Sterimol/B2: 2.37704  Sterimol/B3: 2.56218
  Sterimol/B4: 5.94829  Sterimol/L: 16.7831 
 
 Surface and Volume Properties
  Accessible surface: 483.448  Positive charged surface: 264.253  Negative charged surface: 219.195  Volume: 236.75
  Hydrophobic surface: 363.482  Hydrophilic surface: 119.966
 
 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.