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


ENAMINE-ZINC05504916

 MMsINC code: MMs01617548
Type: Neutral
Formula: C14H12O3S
SMILES:   s1cccc1C(=O)\C=C\c1cc(OC)c(O)cc1
InChI:   InChI=1/C14H12O3S/c1-17-13-9-10(4-6-11(13)15)5-7-12(16)14-3-2-8-18-14/h2-9,15H,1H3/b7-5+

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)=70.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -3.45861  SlogP: 3.3584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00469993  Sterimol/B1: 2.1556  Sterimol/B2: 2.35958  Sterimol/B3: 2.38975
  Sterimol/B4: 6.57792  Sterimol/L: 15.9264 
 
 Surface and Volume Properties
  Accessible surface: 493.948  Positive charged surface: 259.766  Negative charged surface: 234.183  Volume: 243.875
  Hydrophobic surface: 397.951  Hydrophilic surface: 95.997
 
 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.