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


PUBCHEM-ZINC06537108

 MMsINC code: MMs03787816
Type: Neutral
Formula: C6H3NO2S
SMILES:   s1ccc(C(O)=O)c1C#N
InChI:   InChI=1/C6H3NO2S/c7-3-5-4(6(8)9)1-2-10-5/h1-2H,(H,8,9)

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)=7.36557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.161 g/mol  logS: -1.51188  SlogP: 1.31798  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90904e-07  Sterimol/B1: 2.18366  Sterimol/B2: 2.18634  Sterimol/B3: 2.69475
  Sterimol/B4: 6.11857  Sterimol/L: 8.7629 
 
 Surface and Volume Properties
  Accessible surface: 306.404  Positive charged surface: 122.376  Negative charged surface: 184.027  Volume: 126.375
  Hydrophobic surface: 142.676  Hydrophilic surface: 163.728
 
 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


MMs03787817
PUBCHEM-ZINC06537108