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


PUBCHEM-ZINC03151076

 MMsINC code: MMs03001750
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H16N2O4S/c1-16(12-11-13-7-3-2-4-8-13)22(20,21)15-10-6-5-9-14(15)17(18)19/h2-10H,11-12H2,1H3

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)=64.4022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -3.91804  SlogP: 2.45797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144455  Sterimol/B1: 2.19809  Sterimol/B2: 3.22706  Sterimol/B3: 5.35195
  Sterimol/B4: 6.71527  Sterimol/L: 14.9152 
 
 Surface and Volume Properties
  Accessible surface: 524.048  Positive charged surface: 271.821  Negative charged surface: 252.227  Volume: 284.5
  Hydrophobic surface: 421.4  Hydrophilic surface: 102.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.