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


KEYORGANICS-ZINC01389852

 MMsINC code: MMs02098828
Type: Neutral
Formula: C16H14F2N2O2S
SMILES:   s1cccc1CN1C(CCC1=O)C(=O)Nc1ccc(F)cc1F
InChI:   InChI=1/C16H14F2N2O2S/c17-10-3-4-13(12(18)8-10)19-16(22)14-5-6-15(21)20(14)9-11-2-1-7-23-11/h1-4,7-8,14H,5-6,9H2,(H,19,22)/t14-/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)=95.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.362 g/mol  logS: -4.05061  SlogP: 3.4224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960354  Sterimol/B1: 2.52321  Sterimol/B2: 3.04303  Sterimol/B3: 4.11831
  Sterimol/B4: 8.3751  Sterimol/L: 13.6315 
 
 Surface and Volume Properties
  Accessible surface: 513.934  Positive charged surface: 279.559  Negative charged surface: 234.375  Volume: 285.125
  Hydrophobic surface: 447.604  Hydrophilic surface: 66.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.