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


PUBCHEM-ZINC01257828

 MMsINC code: MMs02791835
Type: Neutral
Formula: C15H15NO2S
SMILES:   SCCc1ccccc1-c1ccccc1C(=O)NO
InChI:   InChI=1/C15H15NO2S/c17-15(16-18)14-8-4-3-7-13(14)12-6-2-1-5-11(12)9-10-19/h1-8,18-19H,9-10H2,(H,16,17)

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)=113.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.356 g/mol  logS: -4.89026  SlogP: 2.94487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.54322  Sterimol/B1: 3.53727  Sterimol/B2: 5.30766  Sterimol/B3: 5.45873
  Sterimol/B4: 6.90991  Sterimol/L: 11.7771 
 
 Surface and Volume Properties
  Accessible surface: 487.183  Positive charged surface: 273.653  Negative charged surface: 212.145  Volume: 257.125
  Hydrophobic surface: 337.989  Hydrophilic surface: 149.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.