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


IBS-ZINC02413799

 MMsINC code: MMs01856144
Type: Neutral
Formula: C22H18N6O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1nc2c(nc1Nc1cc(ccc1OC)C)cccc2
InChI:   InChI=1/C22H18N6O3S2/c1-13-10-11-18(31-2)17(12-13)25-21-22(24-15-7-4-3-6-14(15)23-21)28-33(29,30)19-9-5-8-16-20(19)27-32-26-16/h3-12H,1-2H3,(H,23,25)(H,24,28)

Download   format file 
Drug Similarity  |  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)=129.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.557 g/mol  logS: -5.62281  SlogP: 4.49592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815605  Sterimol/B1: 4.51936  Sterimol/B2: 4.52045  Sterimol/B3: 4.55335
  Sterimol/B4: 8.70223  Sterimol/L: 15.9195 
 
 Surface and Volume Properties
  Accessible surface: 692.15  Positive charged surface: 422.088  Negative charged surface: 270.063  Volume: 404.5
  Hydrophobic surface: 471.02  Hydrophilic surface: 221.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.