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


ASINEX-ZINC01366081

 MMsINC code: MMs00248818
Type: Neutral
Formula: C25H21N3O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(cc1)-c1ccccc1)-c1cc2CCN(S(=O)(=O)C)c2cc1
InChI:   InChI=1/C25H21N3O3S2/c1-33(30,31)28-14-13-21-15-20(11-12-23(21)28)22-16-32-25(26-22)27-24(29)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,15-16H,13-14H2,1H3,(H,26,27,29)

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)=120.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.593 g/mol  logS: -7.74523  SlogP: 5.05147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00708785  Sterimol/B1: 2.01065  Sterimol/B2: 4.17855  Sterimol/B3: 4.86044
  Sterimol/B4: 5.65481  Sterimol/L: 24.4197 
 
 Surface and Volume Properties
  Accessible surface: 746.865  Positive charged surface: 371.385  Negative charged surface: 365.122  Volume: 426.375
  Hydrophobic surface: 621.791  Hydrophilic surface: 125.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.