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


ENAMINE-ZINC03517211

 MMsINC code: MMs01486831
Type: Neutral
Formula: C15H11N5O2S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C15H11N5O2S/c21-20(22)11-7-5-10(6-8-11)9-23-15-18-17-14-16-12-3-1-2-4-13(12)19(14)15/h1-8H,9H2,(H,16,17)

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)=102.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.352 g/mol  logS: -6.45908  SlogP: 3.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440904  Sterimol/B1: 2.97519  Sterimol/B2: 3.61473  Sterimol/B3: 3.62088
  Sterimol/B4: 6.95203  Sterimol/L: 17.1251 
 
 Surface and Volume Properties
  Accessible surface: 543.952  Positive charged surface: 249.217  Negative charged surface: 294.735  Volume: 279
  Hydrophobic surface: 331.35  Hydrophilic surface: 212.602
 
 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.