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


NIH-ZINC04437221

 MMsINC code: MMs02535938
Type: Neutral
Formula: C22H35N7OS
SMILES:   s1c(nnc1-n1cccc1)N1CCC(CC1)C(=O)NCCCN1CCN(CC1)CCC
InChI:   InChI=1/C22H35N7OS/c1-2-9-26-15-17-27(18-16-26)10-5-8-23-20(30)19-6-13-29(14-7-19)22-25-24-21(31-22)28-11-3-4-12-28/h3-4,11-12,19H,2,5-10,13-18H2,1H3,(H,23,30)

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)=114.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.636 g/mol  logS: -3.17013  SlogP: 2.0791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125565  Sterimol/B1: 2.38179  Sterimol/B2: 3.04964  Sterimol/B3: 3.0939
  Sterimol/B4: 8.80315  Sterimol/L: 26.0153 
 
 Surface and Volume Properties
  Accessible surface: 799.178  Positive charged surface: 581.021  Negative charged surface: 218.157  Volume: 442.875
  Hydrophobic surface: 632.861  Hydrophilic surface: 166.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02535939
NIH-ZINC04437221