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


ASINEX-ZINC02064733

 MMsINC code: MMs00262548
Type: Neutral
Formula: C13H12O4S
SMILES:   S(Oc1ccccc1)(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H12O4S/c1-16-11-7-9-13(10-8-11)18(14,15)17-12-5-3-2-4-6-12/h2-10H,1H3

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)=72.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -3.53259  SlogP: 2.4629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808446  Sterimol/B1: 2.8778  Sterimol/B2: 3.27026  Sterimol/B3: 3.41401
  Sterimol/B4: 7.11552  Sterimol/L: 13.3069 
 
 Surface and Volume Properties
  Accessible surface: 453.658  Positive charged surface: 255.646  Negative charged surface: 198.011  Volume: 230.5
  Hydrophobic surface: 372.654  Hydrophilic surface: 81.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.