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


PUBCHEM-ZINC02875686

 MMsINC code: MMs02950386
Type: Neutral
Formula: C22H18N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc
1
InChI:   InChI=1/C22H18N4O5S3/c27-21(16-6-8-18(9-7-16)25-33(28,29)19-4-2-1-3-5-19)24-17-10-12-20(13-11-17)34(30,31)26-22-23-14-15-32-22/h1-15,25H,(H,23,26)(H,24,27)

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)=81.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.607 g/mol  logS: -6.14992  SlogP: 3.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800415  Sterimol/B1: 2.56106  Sterimol/B2: 4.62573  Sterimol/B3: 5.32215
  Sterimol/B4: 6.97429  Sterimol/L: 20.1824 
 
 Surface and Volume Properties
  Accessible surface: 735.244  Positive charged surface: 367.256  Negative charged surface: 367.988  Volume: 424.25
  Hydrophobic surface: 502.471  Hydrophilic surface: 232.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.