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


ACROSORGANICS-ZINC02567943

 MMsINC code: MMs00014495
Type: Neutral
Formula: C8H4N2O4S
SMILES:   S(C#N)c1cc(C(O)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)

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)=58.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.196 g/mol  logS: -3.59924  SlogP: 1.86618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184797  Sterimol/B1: 2.42956  Sterimol/B2: 2.83534  Sterimol/B3: 4.34593
  Sterimol/B4: 4.66291  Sterimol/L: 11.9353 
 
 Surface and Volume Properties
  Accessible surface: 383.164  Positive charged surface: 135.853  Negative charged surface: 247.311  Volume: 174.5
  Hydrophobic surface: 148.973  Hydrophilic surface: 234.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00014496
ACROSORGANICS-ZINC02567943