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


PUBCHEM-ZINC01146549

 MMsINC code: MMs02778965
Type: Neutral
Formula: C24H19N3O6S
SMILES:   S1\C(=C\c2oc(cc2)-c2cc([N+](=O)[O-])c(cc2)C)\C(=O)N(CC(=O)Nc
2ccc(cc2)C)C1=O
InChI:   InChI=1/C24H19N3O6S/c1-14-3-7-17(8-4-14)25-22(28)13-26-23(29)21(34-24(26)30)12-18-9-10-20(33-18)16-6-5-15(2)19(11-16)27(31)32/h3-12H,13H2,1-2H3,(H,25,28)/b21-12-

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)=108.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.497 g/mol  logS: -8.55247  SlogP: 5.14664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572132  Sterimol/B1: 2.26557  Sterimol/B2: 2.95516  Sterimol/B3: 6.61992
  Sterimol/B4: 8.00912  Sterimol/L: 21.2732 
 
 Surface and Volume Properties
  Accessible surface: 760.463  Positive charged surface: 367.843  Negative charged surface: 392.62  Volume: 417.75
  Hydrophobic surface: 539.177  Hydrophilic surface: 221.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.