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


PUBCHEM-ZINC06060205

 MMsINC code: MMs03517959
Type: Neutral
Formula: C21H15N5O2S3
SMILES:   s1cc(nc1/C(=C\Nc1ccc(S(=O)(=O)Nc2sccn2)cc1)/C#N)-c1ccccc1
InChI:   InChI=1/C21H15N5O2S3/c22-12-16(20-25-19(14-30-20)15-4-2-1-3-5-15)13-24-17-6-8-18(9-7-17)31(27,28)26-21-23-10-11-29-21/h1-11,13-14,24H,(H,23,26)/b16-13+

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)=90.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.582 g/mol  logS: -5.83861  SlogP: 5.04398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281014  Sterimol/B1: 3.58653  Sterimol/B2: 4.39395  Sterimol/B3: 5.44453
  Sterimol/B4: 5.83649  Sterimol/L: 20.4874 
 
 Surface and Volume Properties
  Accessible surface: 711.733  Positive charged surface: 326.405  Negative charged surface: 385.328  Volume: 397.375
  Hydrophobic surface: 509.137  Hydrophilic surface: 202.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.