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


PUBCHEM-ZINC05488343

 MMsINC code: MMs03283849
Type: Neutral
Formula: C17H18O3S
SMILES:   S1(=O)(=O)CC(C(O)C(C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18O3S/c18-17-15(13-7-3-1-4-8-13)11-21(19,20)12-16(17)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,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)=68.3683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.05587  SlogP: 2.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168025  Sterimol/B1: 2.12256  Sterimol/B2: 3.55769  Sterimol/B3: 3.92591
  Sterimol/B4: 7.75051  Sterimol/L: 14.0508 
 
 Surface and Volume Properties
  Accessible surface: 513.426  Positive charged surface: 267.82  Negative charged surface: 245.606  Volume: 281.375
  Hydrophobic surface: 417.915  Hydrophilic surface: 95.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.