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


ASINEX-ZINC00908213

 MMsINC code: MMs00215902
Type: Neutral
Formula: C23H21N3O5S2
SMILES:   s1cccc1C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccc(S(=O)(=O)N(C)C)c
c1
InChI:   InChI=1/C23H21N3O5S2/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,19-20H,14H2,1-2H3/t19-,20+/m0/s1

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)=73.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -3.99093  SlogP: 2.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948436  Sterimol/B1: 3.44545  Sterimol/B2: 5.53985  Sterimol/B3: 6.07439
  Sterimol/B4: 7.02299  Sterimol/L: 17.2019 
 
 Surface and Volume Properties
  Accessible surface: 717.3  Positive charged surface: 412.716  Negative charged surface: 304.584  Volume: 423.125
  Hydrophobic surface: 550.464  Hydrophilic surface: 166.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00215905
ASINEX-ZINC00908213


MMs00215904
ASINEX-ZINC00908213


MMs00215903
ASINEX-ZINC00908213