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


ASINEX-ZINC01354575

 MMsINC code: MMs00243823
Type: Neutral
Formula: C22H17N5O3S2
SMILES:   s1cc(nc1NC(=O)c1nccnc1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C22H17N5O3S2/c28-21(18-13-23-9-10-24-18)26-22-25-19(14-31-22)15-6-7-20-16(12-15)8-11-27(20)32(29,30)17-4-2-1-3-5-17/h1-7,9-10,12-14H,8,11H2,(H,25,26,28)

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)=119.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.542 g/mol  logS: -4.77935  SlogP: 3.60377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437304  Sterimol/B1: 2.37826  Sterimol/B2: 3.54872  Sterimol/B3: 6.07862
  Sterimol/B4: 6.36818  Sterimol/L: 21.5123 
 
 Surface and Volume Properties
  Accessible surface: 702.972  Positive charged surface: 413.368  Negative charged surface: 289.604  Volume: 398.25
  Hydrophobic surface: 551.362  Hydrophilic surface: 151.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.