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


PUBCHEM-ZINC01258252

 MMsINC code: MMs02791976
Type: Neutral
Formula: C14H13NO2S
SMILES:   SCc1cc(ccc1)-c1ccc(cc1)C(=O)NO
InChI:   InChI=1/C14H13NO2S/c16-14(15-17)12-6-4-11(5-7-12)13-3-1-2-10(8-13)9-18/h1-8,17-18H,9H2,(H,15,16)

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)=94.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -4.82879  SlogP: 3.1688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0117459  Sterimol/B1: 2.34092  Sterimol/B2: 2.45974  Sterimol/B3: 3.54498
  Sterimol/B4: 6.61655  Sterimol/L: 15.09 
 
 Surface and Volume Properties
  Accessible surface: 486.088  Positive charged surface: 237.137  Negative charged surface: 237.88  Volume: 243
  Hydrophobic surface: 304.166  Hydrophilic surface: 181.922
 
 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.