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


ASINEX-ZINC00822432

 MMsINC code: MMs00181556
Type: Neutral
Formula: C15H12N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1
InChI:   InChI=1/C15H12N4O3S2/c20-14(11-2-1-7-16-10-11)18-12-3-5-13(6-4-12)24(21,22)19-15-17-8-9-23-15/h1-10H,(H,17,19)(H,18,20)

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)=66.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.418 g/mol  logS: -3.22994  SlogP: 2.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036937  Sterimol/B1: 2.97715  Sterimol/B2: 4.05549  Sterimol/B3: 4.97465
  Sterimol/B4: 5.19437  Sterimol/L: 17.0013 
 
 Surface and Volume Properties
  Accessible surface: 556.881  Positive charged surface: 313.589  Negative charged surface: 243.291  Volume: 298.125
  Hydrophobic surface: 387.604  Hydrophilic surface: 169.277
 
 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.