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


ASINEX-ZINC00888705

 MMsINC code: MMs00208970
Type: Neutral
Formula: C16H12N6O2S
SMILES:   s1cc(nc1Nc1cc([N+](=O)[O-])ccc1)-c1n2C=CC=Nc2nc1C
InChI:   InChI=1/C16H12N6O2S/c1-10-14(21-7-3-6-17-15(21)18-10)13-9-25-16(20-13)19-11-4-2-5-12(8-11)22(23)24/h2-9H,1H3,(H,19,20)

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)=115.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.378 g/mol  logS: -5.62239  SlogP: 4.15342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538955  Sterimol/B1: 2.10452  Sterimol/B2: 3.17818  Sterimol/B3: 4.48545
  Sterimol/B4: 7.63007  Sterimol/L: 16.9311 
 
 Surface and Volume Properties
  Accessible surface: 564.292  Positive charged surface: 280.233  Negative charged surface: 284.059  Volume: 304.5
  Hydrophobic surface: 365.275  Hydrophilic surface: 199.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.