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


IBS-ZINC01306118

 MMsINC code: MMs01766846
Type: Neutral
Formula: C16H12N4O2S2
SMILES:   s1c2c(nc1SCc1nc3n(c1)C(=CC=C3)C)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C16H12N4O2S2/c1-10-3-2-4-15-17-11(8-19(10)15)9-23-16-18-13-7-12(20(21)22)5-6-14(13)24-16/h2-8H,9H2,1H3

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)=69.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -5.94118  SlogP: 4.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038217  Sterimol/B1: 1.969  Sterimol/B2: 4.02397  Sterimol/B3: 4.21036
  Sterimol/B4: 6.81443  Sterimol/L: 19.6793 
 
 Surface and Volume Properties
  Accessible surface: 581.256  Positive charged surface: 256.261  Negative charged surface: 324.995  Volume: 304.25
  Hydrophobic surface: 394.644  Hydrophilic surface: 186.612
 
 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.