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


IBS-ZINC02417050

 MMsINC code: MMs01857152
Type: Ionized
Formula: C22H29N6O2S+
SMILES:   s1c2c(ncnc2NCC[NH+]2CCOCC2)c2c3c(CCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C22H28N6O2S/c1-2-15-16(3-1)21(28-8-12-30-13-9-28)26-22-17(15)18-19(31-22)20(25-14-24-18)23-4-5-27-6-10-29-11-7-27/h14H,1-13H2,(H,23,24,25)/p+1

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)=115.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.58 g/mol  logS: -4.96043  SlogP: 0.89174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201157  Sterimol/B1: 2.51348  Sterimol/B2: 3.02123  Sterimol/B3: 3.83788
  Sterimol/B4: 8.52315  Sterimol/L: 21.2511 
 
 Surface and Volume Properties
  Accessible surface: 717.626  Positive charged surface: 597.794  Negative charged surface: 114.414  Volume: 415
  Hydrophobic surface: 556.252  Hydrophilic surface: 161.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01857151
IBS-ZINC02417050