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


CHEMSTAR-ZINC02472014

 MMsINC code: MMs01081349
Type: Neutral
Formula: C16H14N4O2S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChI:   InChI=1/C16H14N4O2S3/c21-25(22,20-16-17-10-11-24-16)14-8-6-13(7-9-14)19-15(23)18-12-4-2-1-3-5-12/h1-11H,(H,17,20)(H2,18,19,23)

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)=118.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.512 g/mol  logS: -5.6019  SlogP: 3.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735863  Sterimol/B1: 3.26061  Sterimol/B2: 4.63565  Sterimol/B3: 4.68222
  Sterimol/B4: 5.5903  Sterimol/L: 16.983 
 
 Surface and Volume Properties
  Accessible surface: 597.976  Positive charged surface: 311.331  Negative charged surface: 286.645  Volume: 323.875
  Hydrophobic surface: 399.404  Hydrophilic surface: 198.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.