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


PUBCHEM-ZINC05729542

 MMsINC code: MMs03361765
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)Cc1ccccc1
InChI:   InChI=1/C14H13NO4S/c16-14(17)12-8-4-5-9-13(12)15-20(18,19)10-11-6-2-1-3-7-11/h1-9,15H,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)=58.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -2.96016  SlogP: 2.5931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072299  Sterimol/B1: 2.39217  Sterimol/B2: 4.28348  Sterimol/B3: 4.65112
  Sterimol/B4: 4.67023  Sterimol/L: 14.0223 
 
 Surface and Volume Properties
  Accessible surface: 487.418  Positive charged surface: 257.193  Negative charged surface: 230.225  Volume: 253.25
  Hydrophobic surface: 337.247  Hydrophilic surface: 150.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03361766
PUBCHEM-ZINC05729542