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


NIH-ZINC06577550

 MMsINC code: MMs02541861
Type: Neutral
Formula: C23H26N4O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cc2OCOc2cc1)c1ccc(OC)cc1)c1c(n(nc1C)C)
C
InChI:   InChI=1/C23H26N4O6S/c1-15-23(16(2)26(3)25-15)34(29,30)27(18-6-8-19(31-4)9-7-18)13-22(28)24-12-17-5-10-20-21(11-17)33-14-32-20/h5-11H,12-14H2,1-4H3,(H,24,28)

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)=114.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.549 g/mol  logS: -4.02508  SlogP: 2.91154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751443  Sterimol/B1: 3.79478  Sterimol/B2: 4.47283  Sterimol/B3: 6.57176
  Sterimol/B4: 8.97469  Sterimol/L: 18.1825 
 
 Surface and Volume Properties
  Accessible surface: 761.571  Positive charged surface: 519.446  Negative charged surface: 242.125  Volume: 437.625
  Hydrophobic surface: 593.615  Hydrophilic surface: 167.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.