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


PUBCHEM-ZINC05887710

 MMsINC code: MMs03429903
Type: Neutral
Formula: C16H20N4O4S
SMILES:   S(c1n(CC)c(nc1C(C)C)COC(=O)N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H20N4O4S/c1-4-19-13(9-24-16(17)21)18-14(10(2)3)15(19)25-12-7-5-6-11(8-12)20(22)23/h5-8,10H,4,9H2,1-3H3,(H2,17,21)

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)=51.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.426 g/mol  logS: -5.03476  SlogP: 4.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115918  Sterimol/B1: 2.52705  Sterimol/B2: 4.0865  Sterimol/B3: 4.11325
  Sterimol/B4: 9.27886  Sterimol/L: 17.4606 
 
 Surface and Volume Properties
  Accessible surface: 606.252  Positive charged surface: 341.085  Negative charged surface: 265.166  Volume: 329.75
  Hydrophobic surface: 325.831  Hydrophilic surface: 280.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.