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


PUBCHEM-ZINC03107516

 MMsINC code: MMs02995127
Type: Neutral
Formula: C16H10N2O4S
SMILES:   s1c(ccc1-c1cc([N+](=O)[O-])ccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H10N2O4S/c19-17(20)13-5-1-3-11(9-13)15-7-8-16(23-15)12-4-2-6-14(10-12)18(21)22/h1-10H

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)=116.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.332 g/mol  logS: -7.40945  SlogP: 4.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.93819e-07  Sterimol/B1: 2.17715  Sterimol/B2: 2.19285  Sterimol/B3: 3.1927
  Sterimol/B4: 6.5773  Sterimol/L: 16.1257 
 
 Surface and Volume Properties
  Accessible surface: 528.733  Positive charged surface: 168.113  Negative charged surface: 360.62  Volume: 279
  Hydrophobic surface: 355.786  Hydrophilic surface: 172.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.