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


PUBCHEM-ZINC06535889

 MMsINC code: MMs03786873
Type: Neutral
Formula: C16H20N4O4S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/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)=75.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.426 g/mol  logS: -4.16778  SlogP: 2.2591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294387  Sterimol/B1: 2.6556  Sterimol/B2: 3.94919  Sterimol/B3: 4.21406
  Sterimol/B4: 4.29671  Sterimol/L: 19.8793 
 
 Surface and Volume Properties
  Accessible surface: 611.346  Positive charged surface: 369.132  Negative charged surface: 242.214  Volume: 318.5
  Hydrophobic surface: 355.156  Hydrophilic surface: 256.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.