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


PUBCHEM-ZINC06883065

 MMsINC code: MMs03887060
Type: Neutral
Formula: C14H9N3O3S
SMILES:   s1c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2nc1
InChI:   InChI=1/C14H9N3O3S/c18-14(9-1-4-11(5-2-9)17(19)20)16-10-3-6-12-13(7-10)21-8-15-12/h1-8H,(H,16,18)

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)=85.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.31 g/mol  logS: -4.83021  SlogP: 3.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126735  Sterimol/B1: 2.097  Sterimol/B2: 2.92138  Sterimol/B3: 3.37564
  Sterimol/B4: 5.4214  Sterimol/L: 17.2905 
 
 Surface and Volume Properties
  Accessible surface: 499.914  Positive charged surface: 224.563  Negative charged surface: 275.351  Volume: 251.25
  Hydrophobic surface: 325.682  Hydrophilic surface: 174.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.