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


PUBCHEM-ZINC01988606

 MMsINC code: MMs02838077
Type: Neutral
Formula: C21H17ClN4O4S2
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)C(=O)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C21H17ClN4O4S2/c22-17-18(20(28)26(19(17)27)12-10-14-4-2-1-3-5-14)24-15-6-8-16(9-7-15)32(29,30)25-21-23-11-13-31-21/h1-9,11,13,24H,10,12H2,(H,23,25)

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)=68.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.976 g/mol  logS: -6.14885  SlogP: 3.52657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122715  Sterimol/B1: 3.15957  Sterimol/B2: 3.88913  Sterimol/B3: 6.09837
  Sterimol/B4: 7.83454  Sterimol/L: 17.5784 
 
 Surface and Volume Properties
  Accessible surface: 718.704  Positive charged surface: 344.749  Negative charged surface: 373.955  Volume: 403.625
  Hydrophobic surface: 519.052  Hydrophilic surface: 199.652
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.