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


OTAVA-ZINC05372938

 MMsINC code: MMs02593538
Type: Neutral
Formula: C18H13FN2O3S
SMILES:   S1\C(=C\c2ccccc2F)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C18H13FN2O3S/c1-10-6-7-12(17(23)24)8-14(10)20-18-21-16(22)15(25-18)9-11-4-2-3-5-13(11)19/h2-9H,1H3,(H,23,24)(H,20,21,22)/b15-9-

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)=97.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.377 g/mol  logS: -5.43414  SlogP: 3.91472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197579  Sterimol/B1: 1.98473  Sterimol/B2: 2.50202  Sterimol/B3: 3.54837
  Sterimol/B4: 8.25849  Sterimol/L: 16.8811 
 
 Surface and Volume Properties
  Accessible surface: 576.644  Positive charged surface: 295.574  Negative charged surface: 281.07  Volume: 306
  Hydrophobic surface: 381.784  Hydrophilic surface: 194.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02593539
OTAVA-ZINC05372938