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


PUBCHEM-ZINC00314177

 MMsINC code: MMs02652704
Type: Neutral
Formula: C14H9ClN2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ncccc1)cccc2
InChI:   InChI=1/C14H9ClN2OS/c15-12-9-5-1-2-6-10(9)19-13(12)14(18)17-11-7-3-4-8-16-11/h1-8H,(H,16,17,18)

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)=48.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.758 g/mol  logS: -4.79563  SlogP: 4.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000371996  Sterimol/B1: 2.12054  Sterimol/B2: 2.31014  Sterimol/B3: 4.2382
  Sterimol/B4: 4.66329  Sterimol/L: 16.0243 
 
 Surface and Volume Properties
  Accessible surface: 487.946  Positive charged surface: 234.032  Negative charged surface: 248.378  Volume: 249
  Hydrophobic surface: 436.861  Hydrophilic surface: 51.085
 
 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.