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


ENAMINE-ZINC03268754

 MMsINC code: MMs01341208
Type: Neutral
Formula: C17H11ClO3S3
SMILES:   Clc1sc(cc1)C(=O)COC(=O)\C(=C\c1sccc1)\c1sccc1
InChI:   InChI=1/C17H11ClO3S3/c18-16-6-5-15(24-16)13(19)10-21-17(20)12(14-4-2-8-23-14)9-11-3-1-7-22-11/h1-9H,10H2/b12-9+

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)=107.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.923 g/mol  logS: -6.61473  SlogP: 5.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180186  Sterimol/B1: 3.20168  Sterimol/B2: 3.27241  Sterimol/B3: 3.87761
  Sterimol/B4: 6.73998  Sterimol/L: 19.0393 
 
 Surface and Volume Properties
  Accessible surface: 604.329  Positive charged surface: 241.516  Negative charged surface: 362.813  Volume: 324.875
  Hydrophobic surface: 534.186  Hydrophilic surface: 70.143
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.