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


ENAMINE-ZINC00578843

 MMsINC code: MMs01233653
Type: Neutral
Formula: C17H12O4S
SMILES:   s1cccc1C(=O)COC(=O)c1ccc2c(cccc2)c1O
InChI:   InChI=1/C17H12O4S/c18-14(15-6-3-9-22-15)10-21-17(20)13-8-7-11-4-1-2-5-12(11)16(13)19/h1-9,19H,10H2

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)=83.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.345 g/mol  logS: -5.18846  SlogP: 3.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00306381  Sterimol/B1: 2.33879  Sterimol/B2: 2.41031  Sterimol/B3: 3.68692
  Sterimol/B4: 4.7795  Sterimol/L: 18.2782 
 
 Surface and Volume Properties
  Accessible surface: 545.008  Positive charged surface: 259.814  Negative charged surface: 274.122  Volume: 279.75
  Hydrophobic surface: 437.213  Hydrophilic surface: 107.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.