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


IBS-ZINC00490940

 MMsINC code: MMs01738368
Type: Neutral
Formula: C10H6O2S3
SMILES:   s1ccc(Sc2ccsc2C=O)c1C=O
InChI:   InChI=1/C10H6O2S3/c11-5-9-7(1-3-13-9)15-8-2-4-14-10(8)6-12/h1-6H

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)=36.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -3.8557  SlogP: 3.5858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257161  Sterimol/B1: 2.64308  Sterimol/B2: 3.38227  Sterimol/B3: 4.80557
  Sterimol/B4: 5.37177  Sterimol/L: 12.0835 
 
 Surface and Volume Properties
  Accessible surface: 410.543  Positive charged surface: 153.013  Negative charged surface: 257.53  Volume: 205.5
  Hydrophobic surface: 289.948  Hydrophilic surface: 120.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.