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


ASINEX-ZINC00908208

 MMsINC code: MMs00215899
Type: Tautomer
Formula: C23H21N3O5S2
SMILES:   s1cccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(S(=O)(=O)N(
C)C)cc1
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/h3-13,20,27H,14H2,1-2H3/b21-19+/t20-/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)=127.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -4.09259  SlogP: 3.3772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103579  Sterimol/B1: 3.04898  Sterimol/B2: 4.17686  Sterimol/B3: 4.31121
  Sterimol/B4: 7.41217  Sterimol/L: 17.0814 
 
 Surface and Volume Properties
  Accessible surface: 671.393  Positive charged surface: 418.344  Negative charged surface: 253.049  Volume: 417
  Hydrophobic surface: 508.14  Hydrophilic surface: 163.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00215896
ASINEX-ZINC00908208