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


PUBCHEM-ZINC01906311

 MMsINC code: MMs02829200
Type: Neutral
Formula: C18H20N2O5S
SMILES:   s1cc(-c2cc([N+](=O)[O-])ccc2)c(C(OCC)=O)c1NC(=O)CCCC
InChI:   InChI=1/C18H20N2O5S/c1-3-5-9-15(21)19-17-16(18(22)25-4-2)14(11-26-17)12-7-6-8-13(10-12)20(23)24/h6-8,10-11H,3-5,9H2,1-2H3,(H,19,21)

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)=81.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -6.7171  SlogP: 4.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304196  Sterimol/B1: 3.03672  Sterimol/B2: 3.70015  Sterimol/B3: 4.78711
  Sterimol/B4: 7.68412  Sterimol/L: 19.5832 
 
 Surface and Volume Properties
  Accessible surface: 643.997  Positive charged surface: 351.904  Negative charged surface: 292.093  Volume: 340.625
  Hydrophobic surface: 452.143  Hydrophilic surface: 191.854
 
 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.