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


CHEMDIV-ZINC04142986

MMsINC code: MMs00929082

Type: Neutral
Formula: C19H26N4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(OCC)cc1)c1c(n[nH]c1C)C
InChI:   InChI=1/C19H26N4O4S/c1-4-27-17-7-5-16(6-8-17)20-19(24)15-9-11-23(12-10-15)28(25,26)18-13(2)21-22-14(18)3/h5-8,15H,4,9-12H2,1-3H3,(H,20,24)(H,21,22)

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)=74.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -3.04414  SlogP: 2.46464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308742  Sterimol/B1: 3.66163  Sterimol/B2: 3.75696  Sterimol/B3: 4.31523
  Sterimol/B4: 4.91388  Sterimol/L: 21.4309 
 
 Surface and Volume Properties
  Accessible surface: 671.667  Positive charged surface: 438.524  Negative charged surface: 233.143  Volume: 374.125
  Hydrophobic surface: 497.068  Hydrophilic surface: 174.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.