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


PUBCHEM-ZINC00480010

 MMsINC code: MMs02689322
Type: Neutral
Formula: C14H9NOS2
SMILES:   s1cccc1-c1ncc(cc1)C(=O)c1sccc1
InChI:   InChI=1/C14H9NOS2/c16-14(13-4-2-8-18-13)10-5-6-11(15-9-10)12-3-1-7-17-12/h1-9H

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)=74.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -4.02395  SlogP: 4.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966274  Sterimol/B1: 2.47181  Sterimol/B2: 2.81723  Sterimol/B3: 4.14256
  Sterimol/B4: 4.23166  Sterimol/L: 15.8724 
 
 Surface and Volume Properties
  Accessible surface: 469.144  Positive charged surface: 204.783  Negative charged surface: 264.362  Volume: 241.125
  Hydrophobic surface: 417.781  Hydrophilic surface: 51.363
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.