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


IBS-ZINC04844412

 MMsINC code: MMs01901239
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1c2c(ncnc2NCc2ccccc2)c2c3c(CCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C23H23N5OS/c1-2-5-15(6-3-1)13-24-21-20-19(25-14-26-21)18-16-7-4-8-17(16)22(27-23(18)30-20)28-9-11-29-12-10-28/h1-3,5-6,14H,4,7-13H2,(H,24,25,26)

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)=126.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -6.56335  SlogP: 4.44324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476255  Sterimol/B1: 3.00497  Sterimol/B2: 3.61447  Sterimol/B3: 3.66498
  Sterimol/B4: 8.38931  Sterimol/L: 18.12 
 
 Surface and Volume Properties
  Accessible surface: 705.857  Positive charged surface: 511.017  Negative charged surface: 189.177  Volume: 394.5
  Hydrophobic surface: 590.396  Hydrophilic surface: 115.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.