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


PUBCHEM-ZINC00364146

 MMsINC code: MMs02663505
Type: Neutral
Formula: C10H11N3O2S3
SMILES:   s1c(nnc1SC)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H11N3O2S3/c1-7-3-5-8(6-4-7)18(14,15)13-9-11-12-10(16-2)17-9/h3-6H,1-2H3,(H,11,13)

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)=3.92729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.415 g/mol  logS: -5.08199  SlogP: 2.36922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804407  Sterimol/B1: 2.33666  Sterimol/B2: 3.34483  Sterimol/B3: 4.18735
  Sterimol/B4: 7.96818  Sterimol/L: 13.4859 
 
 Surface and Volume Properties
  Accessible surface: 494.949  Positive charged surface: 218.956  Negative charged surface: 275.993  Volume: 245.125
  Hydrophobic surface: 331.206  Hydrophilic surface: 163.743
 
 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.