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


NCID-ZINC01648629

 MMsINC code: MMs02288767
Type: Neutral
Formula: C12H8N3O2S+
SMILES:   s1cc([n+]2cccnc12)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N3O2S/c16-15(17)10-4-2-9(3-5-10)11-8-18-12-13-6-1-7-14(11)12/h1-8H/q+1

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)=100.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -4.87362  SlogP: 2.457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246609  Sterimol/B1: 2.16482  Sterimol/B2: 2.54705  Sterimol/B3: 3.0292
  Sterimol/B4: 6.5373  Sterimol/L: 13.9207 
 
 Surface and Volume Properties
  Accessible surface: 426.775  Positive charged surface: 189.128  Negative charged surface: 237.647  Volume: 218.875
  Hydrophobic surface: 302.248  Hydrophilic surface: 124.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.