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


IBS-ZINC02401567

 MMsINC code: MMs01852076
Type: Neutral
Formula: C19H15F3N2O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=O)N=C1N1CCCC1
InChI:   InChI=1/C19H15F3N2O2S/c20-19(21,22)13-5-3-4-12(10-13)15-7-6-14(26-15)11-16-17(25)23-18(27-16)24-8-1-2-9-24/h3-7,10-11H,1-2,8-9H2/b16-11+

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)=74.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.401 g/mol  logS: -6.83512  SlogP: 5.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125412  Sterimol/B1: 2.74939  Sterimol/B2: 3.02705  Sterimol/B3: 5.19611
  Sterimol/B4: 6.72563  Sterimol/L: 17.9664 
 
 Surface and Volume Properties
  Accessible surface: 618.886  Positive charged surface: 320.418  Negative charged surface: 298.468  Volume: 330.375
  Hydrophobic surface: 417.537  Hydrophilic surface: 201.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.