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


NCID-ZINC01579485

 MMsINC code: MMs02237282
Type: Neutral
Formula: C13H11NO2S2
SMILES:   S(Sc1ccccc1N)c1ccccc1C(O)=O
InChI:   InChI=1/C13H11NO2S2/c14-10-6-2-4-8-12(10)18-17-11-7-3-1-5-9(11)13(15)16/h1-8H,14H2,(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)=79.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -5.02422  SlogP: 3.7664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145606  Sterimol/B1: 2.53924  Sterimol/B2: 2.73629  Sterimol/B3: 5.39428
  Sterimol/B4: 5.79327  Sterimol/L: 13.0444 
 
 Surface and Volume Properties
  Accessible surface: 465.357  Positive charged surface: 239.678  Negative charged surface: 225.679  Volume: 242.75
  Hydrophobic surface: 326.713  Hydrophilic surface: 138.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02237283
NCID-ZINC01579485