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


CHEMBRIDGE-ZINC00524311

 MMsINC code: MMs00630932
Type: Neutral
Formula: C19H13N3O2S
SMILES:   s1cccc1-c1nc([nH]c1-c1ccccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H13N3O2S/c23-22(24)15-9-4-8-14(12-15)19-20-17(13-6-2-1-3-7-13)18(21-19)16-10-5-11-25-16/h1-12H,(H,20,21)

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)=93.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.398 g/mol  logS: -7.8779  SlogP: 5.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266578  Sterimol/B1: 2.83669  Sterimol/B2: 2.93437  Sterimol/B3: 3.43972
  Sterimol/B4: 8.90422  Sterimol/L: 16.1908 
 
 Surface and Volume Properties
  Accessible surface: 582.778  Positive charged surface: 266.465  Negative charged surface: 316.313  Volume: 317.375
  Hydrophobic surface: 470.973  Hydrophilic surface: 111.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.