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


PUBCHEM-ZINC02127773

 MMsINC code: MMs02874248
Type: Neutral
Formula: C16H14O3S
SMILES:   S(C)c1ccc(cc1)-c1ccc(cc1)CC(=O)C(O)=O
InChI:   InChI=1/C16H14O3S/c1-20-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-15(17)16(18)19/h2-9H,10H2,1H3,(H,18,19)

Download   format file 
Drug Similarity  |  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)=81.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -5.19488  SlogP: 3.27167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303599  Sterimol/B1: 2.58938  Sterimol/B2: 3.25721  Sterimol/B3: 3.26848
  Sterimol/B4: 5.17178  Sterimol/L: 18.3124 
 
 Surface and Volume Properties
  Accessible surface: 518.842  Positive charged surface: 251.96  Negative charged surface: 255.781  Volume: 269
  Hydrophobic surface: 339.704  Hydrophilic surface: 179.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02874249
PUBCHEM-ZINC02127773