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


IFLAB-ZINC01123135

 MMsINC code: MMs01983366
Type: Neutral
Formula: C16H14N2O3S3
SMILES:   s1c2c(nc1SCC(=O)NS(=O)(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C16H14N2O3S3/c1-11-6-8-12(9-7-11)24(20,21)18-15(19)10-22-16-17-13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3,(H,18,19)

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)=25.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.497 g/mol  logS: -6.38657  SlogP: 3.20192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053966  Sterimol/B1: 2.3015  Sterimol/B2: 3.11075  Sterimol/B3: 4.43008
  Sterimol/B4: 7.924  Sterimol/L: 18.4753 
 
 Surface and Volume Properties
  Accessible surface: 604.724  Positive charged surface: 287.944  Negative charged surface: 316.781  Volume: 319
  Hydrophobic surface: 431.806  Hydrophilic surface: 172.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.