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


PUBCHEM-ZINC06018371

 MMsINC code: MMs03494046
Type: Neutral
Formula: C13H11ClOS
SMILES:   Clc1ccc(Sc2ccc(OC)cc2)cc1
InChI:   InChI=1/C13H11ClOS/c1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2-9H,1H3

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)=52.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.749 g/mol  logS: -5.01481  SlogP: 4.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798955  Sterimol/B1: 3.13628  Sterimol/B2: 3.57827  Sterimol/B3: 3.6617
  Sterimol/B4: 5.11562  Sterimol/L: 15.0917 
 
 Surface and Volume Properties
  Accessible surface: 463.673  Positive charged surface: 237.361  Negative charged surface: 226.312  Volume: 230.5
  Hydrophobic surface: 417.835  Hydrophilic surface: 45.838
 
 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.