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


IFLAB-ZINC00067813

 MMsINC code: MMs01972664
Type: Neutral
Formula: C15H10N4O2S2
SMILES:   s1c2c(nc1SCc1nc3n(c1)C=CC=C3)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C15H10N4O2S2/c20-19(21)11-4-5-13-12(7-11)17-15(23-13)22-9-10-8-18-6-2-1-3-14(18)16-10/h1-8H,9H2

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)=67.8554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.403 g/mol  logS: -5.63502  SlogP: 4.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332823  Sterimol/B1: 3.24204  Sterimol/B2: 3.62132  Sterimol/B3: 4.58345
  Sterimol/B4: 4.6177  Sterimol/L: 19.6395 
 
 Surface and Volume Properties
  Accessible surface: 558.563  Positive charged surface: 234.811  Negative charged surface: 323.752  Volume: 286
  Hydrophobic surface: 368.595  Hydrophilic surface: 189.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.