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


IBS-ZINC03637217

 MMsINC code: MMs01870745
Type: Neutral
Formula: C17H9ClFN3OS
SMILES:   Clc1cc(ccc1)-c1nc2S\C(=C\c3ccc(F)cc3)\C(=O)n2n1
InChI:   InChI=1/C17H9ClFN3OS/c18-12-3-1-2-11(9-12)15-20-17-22(21-15)16(23)14(24-17)8-10-4-6-13(19)7-5-10/h1-9H/b14-8-

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)=115.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.796 g/mol  logS: -7.49517  SlogP: 4.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461481  Sterimol/B1: 2.22461  Sterimol/B2: 2.61447  Sterimol/B3: 2.76323
  Sterimol/B4: 6.25614  Sterimol/L: 18.3903 
 
 Surface and Volume Properties
  Accessible surface: 566.799  Positive charged surface: 229.375  Negative charged surface: 337.424  Volume: 295.625
  Hydrophobic surface: 464.777  Hydrophilic surface: 102.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.