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


PUBCHEM-ZINC01132560

 MMsINC code: MMs02776468
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1\C(=C\c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N=C1N1CC(CCC1
)C
InChI:   InChI=1/C20H19N3O4S/c1-13-4-3-9-22(12-13)20-21-19(24)18(28-20)11-16-7-8-17(27-16)14-5-2-6-15(10-14)23(25)26/h2,5-8,10-11,13H,3-4,9,12H2,1H3/b18-11-/t13-/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)=78.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -6.97234  SlogP: 4.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018562  Sterimol/B1: 2.70961  Sterimol/B2: 3.36535  Sterimol/B3: 6.54412
  Sterimol/B4: 6.58232  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 639.253  Positive charged surface: 353.13  Negative charged surface: 286.123  Volume: 358.5
  Hydrophobic surface: 447.73  Hydrophilic surface: 191.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.