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


IFLAB-ZINC04086410

 MMsINC code: MMs02014409
Type: Neutral
Formula: C16H16N4O4S
SMILES:   s1ccc(C)c1\C=N\NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C16H16N4O4S/c1-10-6-7-25-14(10)8-18-19-15(21)9-17-16(22)12-4-3-5-13(11(12)2)20(23)24/h3-8H,9H2,1-2H3,(H,17,22)(H,19,21)/b18-8+

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)=133.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -4.62856  SlogP: 2.15324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00424508  Sterimol/B1: 2.33013  Sterimol/B2: 2.38089  Sterimol/B3: 2.5264
  Sterimol/B4: 6.40374  Sterimol/L: 20.9118 
 
 Surface and Volume Properties
  Accessible surface: 619.221  Positive charged surface: 309.363  Negative charged surface: 309.858  Volume: 315.375
  Hydrophobic surface: 428.73  Hydrophilic surface: 190.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.