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


ASINEX-ZINC00715832

 MMsINC code: MMs00152676
Type: Neutral
Formula: C23H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\C=C\C(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C23H24N4O4S/c1-4-31-20-9-5-18(6-10-20)22(28)13-14-24-19-7-11-21(12-8-19)32(29,30)27-23-25-16(2)15-17(3)26-23/h5-15,24H,4H2,1-3H3,(H,25,26,27)/b14-13+

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)=60.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.535 g/mol  logS: -5.72397  SlogP: 4.10144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0364194  Sterimol/B1: 3.42692  Sterimol/B2: 4.65899  Sterimol/B3: 4.92053
  Sterimol/B4: 6.06189  Sterimol/L: 22.9466 
 
 Surface and Volume Properties
  Accessible surface: 755.144  Positive charged surface: 423.43  Negative charged surface: 331.714  Volume: 417
  Hydrophobic surface: 561.624  Hydrophilic surface: 193.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00152677
ASINEX-ZINC00715832