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


PUBCHEM-ZINC04662704

 MMsINC code: MMs03149228
Type: Neutral
Formula: C15H13N3O4S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H13N3O4S3/c19-24(20,13-4-2-1-3-5-13)17-12-6-8-14(9-7-12)25(21,22)18-15-16-10-11-23-15/h1-11,17H,(H,16,18)

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)=31.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.484 g/mol  logS: -4.17993  SlogP: 2.7447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801729  Sterimol/B1: 3.45855  Sterimol/B2: 3.6207  Sterimol/B3: 3.64536
  Sterimol/B4: 6.63131  Sterimol/L: 16.216 
 
 Surface and Volume Properties
  Accessible surface: 571.301  Positive charged surface: 287.996  Negative charged surface: 283.305  Volume: 314.375
  Hydrophobic surface: 374.522  Hydrophilic surface: 196.779
 
 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.