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


PUBCHEM-ZINC05972819

 MMsINC code: MMs03468345
Type: Neutral
Formula: C13H19N3O5S
SMILES:   S1CC(OC1COCOC(=O)CCC)N1C=CC(=NC1=O)N
InChI:   InChI=1/C13H19N3O5S/c1-2-3-11(17)20-8-19-6-12-21-10(7-22-12)16-5-4-9(14)15-13(16)18/h4-5,10,12H,2-3,6-8H2,1H3,(H2,14,15,18)/t10-,12+/m1/s1

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)=34.2382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.377 g/mol  logS: -2.5333  SlogP: 1.0259  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098927  Sterimol/B1: 3.08785  Sterimol/B2: 3.73852  Sterimol/B3: 5.85507
  Sterimol/B4: 6.1045  Sterimol/L: 16.9672 
 
 Surface and Volume Properties
  Accessible surface: 573.016  Positive charged surface: 409.457  Negative charged surface: 163.559  Volume: 293.125
  Hydrophobic surface: 347.826  Hydrophilic surface: 225.19
 
 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.