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


NIH-ZINC04195437

 MMsINC code: MMs02533234
Type: Neutral
Formula: C24H27N5O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCN2CCOCC2)c1N)cccc3)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H27N5O3S/c1-16-7-8-18(15-17(16)2)33(30,31)22-21-24(27-20-6-4-3-5-19(20)26-21)29(23(22)25)10-9-28-11-13-32-14-12-28/h3-8,15H,9-14,25H2,1-2H3

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)=143.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.578 g/mol  logS: -5.68031  SlogP: 3.21494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822097  Sterimol/B1: 2.35572  Sterimol/B2: 3.04285  Sterimol/B3: 6.48897
  Sterimol/B4: 10.513  Sterimol/L: 18.1806 
 
 Surface and Volume Properties
  Accessible surface: 745.588  Positive charged surface: 490.934  Negative charged surface: 254.654  Volume: 430.5
  Hydrophobic surface: 614.345  Hydrophilic surface: 131.243
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02533235
NIH-ZINC04195437