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


PUBCHEM-ZINC05533596

 MMsINC code: MMs03300649
Type: Neutral
Formula: C19H20N2O5S
SMILES:   s1c(C)c(C)c(C(OC(C)C)=O)c1NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H20N2O5S/c1-11(2)26-19(23)17-12(3)13(4)27-18(17)20-16(22)9-8-14-6-5-7-15(10-14)21(24)25/h5-11H,1-4H3,(H,20,22)/b9-8+

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)=98.0055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -6.12594  SlogP: 4.49024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197269  Sterimol/B1: 3.21262  Sterimol/B2: 3.82647  Sterimol/B3: 5.10691
  Sterimol/B4: 7.81592  Sterimol/L: 18.4058 
 
 Surface and Volume Properties
  Accessible surface: 669.422  Positive charged surface: 325.242  Negative charged surface: 344.18  Volume: 354
  Hydrophobic surface: 479.524  Hydrophilic surface: 189.898
 
 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.