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


PUBCHEM-ZINC02870269

 MMsINC code: MMs02948308
Type: Neutral
Formula: C21H18N2O4S2
SMILES:   S1CCN(S(=O)(=O)c2ccc(cc2)-c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H18N2O4S2/c24-23(25)19-10-6-18(7-11-19)21-22(14-15-28-21)29(26,27)20-12-8-17(9-13-20)16-4-2-1-3-5-16/h1-13,21H,14-15H2/t21-/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)=105.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -7.3044  SlogP: 4.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887556  Sterimol/B1: 3.34438  Sterimol/B2: 4.23785  Sterimol/B3: 4.92517
  Sterimol/B4: 7.34429  Sterimol/L: 15.9561 
 
 Surface and Volume Properties
  Accessible surface: 589.671  Positive charged surface: 262.88  Negative charged surface: 319.339  Volume: 367.25
  Hydrophobic surface: 425.823  Hydrophilic surface: 163.848
 
 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.