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


ANALYTICONDISCOVERY-ZINC05396052

 MMsINC code: MMs00035588
Type: Neutral
Formula: C19H28N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C19H28N4O6S/c1-13(19(26)29-4)20-17(24)16-12-22(10-11-23(16)30(5,27)28)18(25)14-6-8-15(9-7-14)21(2)3/h6-9,13,16H,10-12H2,1-5H3,(H,20,24)/t13-,16-/m1/s1

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)=156.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.521 g/mol  logS: -2.29326  SlogP: -0.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15315  Sterimol/B1: 2.32894  Sterimol/B2: 3.3131  Sterimol/B3: 5.56696
  Sterimol/B4: 8.60684  Sterimol/L: 15.731 
 
 Surface and Volume Properties
  Accessible surface: 638.597  Positive charged surface: 455.281  Negative charged surface: 183.316  Volume: 396
  Hydrophobic surface: 489.786  Hydrophilic surface: 148.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.