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


PUBCHEM-ZINC00120538

 MMsINC code: MMs02633828
Type: Neutral
Formula: C16H14N2O4S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C16H14N2O4S/c19-14-7-6-12(8-13(14)18(21)22)16-17(15(20)10-23-16)9-11-4-2-1-3-5-11/h1-8,16,19H,9-10H2/t16-/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)=79.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.64265  SlogP: 3.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162219  Sterimol/B1: 2.68795  Sterimol/B2: 3.8962  Sterimol/B3: 4.1765
  Sterimol/B4: 8.28474  Sterimol/L: 14.1585 
 
 Surface and Volume Properties
  Accessible surface: 526.569  Positive charged surface: 261.044  Negative charged surface: 265.524  Volume: 288
  Hydrophobic surface: 333.768  Hydrophilic surface: 192.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.