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


PUBCHEM-ZINC04806808

 MMsINC code: MMs03173669
Type: Neutral
Formula: C19H33N5O2S
SMILES:   s1cc(nc1NC(=O)CN(CCN(CC)CC)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C19H33N5O2S/c1-4-23(5-2)11-12-24(19(26)21-16-9-7-6-8-10-16)13-17(25)22-18-20-15(3)14-27-18/h14,16H,4-13H2,1-3H3,(H,21,26)(H,20,22,25)

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)=40.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.572 g/mol  logS: -3.30298  SlogP: 3.07612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991429  Sterimol/B1: 2.31185  Sterimol/B2: 2.61985  Sterimol/B3: 5.694
  Sterimol/B4: 12.1745  Sterimol/L: 17.6603 
 
 Surface and Volume Properties
  Accessible surface: 718.414  Positive charged surface: 516.767  Negative charged surface: 201.647  Volume: 394.625
  Hydrophobic surface: 581.663  Hydrophilic surface: 136.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03173670
PUBCHEM-ZINC04806808