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


APOLLO-ZINC04276670

 MMsINC code: MMs00057323
Type: Neutral
Formula: C11H8OS2
SMILES:   s1cc(cc1)C(=O)\C=C\c1ccsc1
InChI:   InChI=1/C11H8OS2/c12-11(10-4-6-14-8-10)2-1-9-3-5-13-7-9/h1-8H/b2-1+

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)=39.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -3.27101  SlogP: 3.7057  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.39575e-07  Sterimol/B1: 2.18252  Sterimol/B2: 2.18939  Sterimol/B3: 3.05892
  Sterimol/B4: 4.70918  Sterimol/L: 14.6102 
 
 Surface and Volume Properties
  Accessible surface: 416.993  Positive charged surface: 126.936  Negative charged surface: 290.056  Volume: 199.25
  Hydrophobic surface: 380.613  Hydrophilic surface: 36.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.