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


IBS-ZINC00532899

 MMsINC code: MMs01748409
Type: Neutral
Formula: C15H12ClFN4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2cc(F)ccc2)n1N
InChI:   InChI=1/C15H12ClFN4S/c16-12-5-2-4-11(8-12)14-19-20-15(21(14)18)22-9-10-3-1-6-13(17)7-10/h1-8H,9,18H2

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)=69.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.806 g/mol  logS: -7.06928  SlogP: 4.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369888  Sterimol/B1: 2.42292  Sterimol/B2: 3.72794  Sterimol/B3: 4.82063
  Sterimol/B4: 4.91088  Sterimol/L: 18.1923 
 
 Surface and Volume Properties
  Accessible surface: 561.791  Positive charged surface: 247.896  Negative charged surface: 313.895  Volume: 287.25
  Hydrophobic surface: 434.29  Hydrophilic surface: 127.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.