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


PUBCHEM-ZINC06601155

 MMsINC code: MMs03816212
Type: Neutral
Formula: C24H26N6O3S2
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C24H26N6O3S2/c1-4-32-19-9-7-18(8-10-19)27-22(31)15-35-24-29-28-21(30(24)13-20-6-5-11-33-20)14-34-23-25-16(2)12-17(3)26-23/h5-12H,4,13-15H2,1-3H3,(H,27,31)

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)=76.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.643 g/mol  logS: -8.14652  SlogP: 5.28084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026712  Sterimol/B1: 3.22888  Sterimol/B2: 4.59507  Sterimol/B3: 5.35164
  Sterimol/B4: 6.86917  Sterimol/L: 26.5259 
 
 Surface and Volume Properties
  Accessible surface: 856.319  Positive charged surface: 502.38  Negative charged surface: 353.939  Volume: 468.625
  Hydrophobic surface: 641.76  Hydrophilic surface: 214.559
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.