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


CHEMDIV-ZINC00209206

 MMsINC code: MMs00840067
Type: Neutral
Formula: C20H16O3S
SMILES:   S(=O)(=O)(C1c2cc(ccc2Oc2c1cccc2)C)c1ccccc1
InChI:   InChI=1/C20H16O3S/c1-14-11-12-19-17(13-14)20(16-9-5-6-10-18(16)23-19)24(21,22)15-7-3-2-4-8-15/h2-13,20H,1H3/t20-/m1/s1

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)=94.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -6.08424  SlogP: 4.75952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072313  Sterimol/B1: 2.82395  Sterimol/B2: 3.13031  Sterimol/B3: 4.46366
  Sterimol/B4: 7.54361  Sterimol/L: 14.7131 
 
 Surface and Volume Properties
  Accessible surface: 531.782  Positive charged surface: 280.627  Negative charged surface: 251.154  Volume: 307.875
  Hydrophobic surface: 483.409  Hydrophilic surface: 48.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.