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


PUBCHEM-ZINC01178569

 MMsINC code: MMs02783872
Type: Neutral
Formula: C16H16N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N4O5S/c21-16(13-2-1-7-17-12-13)18-8-10-19(11-9-18)26(24,25)15-5-3-14(4-6-15)20(22)23/h1-7,12H,8-11H2

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)=104.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.393 g/mol  logS: -2.81385  SlogP: 1.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101557  Sterimol/B1: 3.20958  Sterimol/B2: 3.91553  Sterimol/B3: 4.92441
  Sterimol/B4: 6.11804  Sterimol/L: 16.6493 
 
 Surface and Volume Properties
  Accessible surface: 577.179  Positive charged surface: 318.716  Negative charged surface: 258.463  Volume: 315.25
  Hydrophobic surface: 392.271  Hydrophilic surface: 184.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.