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


IBS-ZINC02372172

 MMsINC code: MMs01846164
Type: Neutral
Formula: C15H8ClF4N3O3S
SMILES:   Clc1cc(N2C(=O)C(NC2=O)(NC(=O)c2sccc2)C(F)(F)F)ccc1F
InChI:   InChI=1/C15H8ClF4N3O3S/c16-8-6-7(3-4-9(8)17)23-12(25)14(15(18,19)20,22-13(23)26)21-11(24)10-2-1-5-27-10/h1-6H,(H,21,24)(H,22,26)/t14-/m1/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)=85.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.758 g/mol  logS: -5.77371  SlogP: 3.7053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106219  Sterimol/B1: 2.91631  Sterimol/B2: 3.58442  Sterimol/B3: 4.39939
  Sterimol/B4: 6.52909  Sterimol/L: 16.365 
 
 Surface and Volume Properties
  Accessible surface: 558.41  Positive charged surface: 176.343  Negative charged surface: 382.067  Volume: 301.25
  Hydrophobic surface: 372.633  Hydrophilic surface: 185.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.