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


IBS-ZINC06661843

 MMsINC code: MMs01962221
Type: Neutral
Formula: C12H10N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)NC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H10N4O3S2/c17-11(9-7-14-10-4-2-1-3-8(9)10)15-21(18,19)16-12-13-5-6-20-12/h1-7,14H,(H,13,16)(H,15,17)

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)=-32.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -3.03652  SlogP: 1.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166303  Sterimol/B1: 3.07874  Sterimol/B2: 3.48364  Sterimol/B3: 5.50268
  Sterimol/B4: 5.62815  Sterimol/L: 14.0633 
 
 Surface and Volume Properties
  Accessible surface: 504.06  Positive charged surface: 243.132  Negative charged surface: 255.085  Volume: 256.5
  Hydrophobic surface: 313.933  Hydrophilic surface: 190.127
 
 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.