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


MAYBRIDGE-ZINC04271725

 MMsINC code: MMs02162657
Type: Neutral
Formula: C8H5NO2S
SMILES:   s1c2ncccc2cc1C(O)=O
InChI:   InChI=1/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)

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)=31.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.199 g/mol  logS: -2.51399  SlogP: 1.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.23689e-07  Sterimol/B1: 2.18321  Sterimol/B2: 2.18679  Sterimol/B3: 3.23979
  Sterimol/B4: 4.33214  Sterimol/L: 11.6545 
 
 Surface and Volume Properties
  Accessible surface: 339.057  Positive charged surface: 168.09  Negative charged surface: 165.431  Volume: 151.375
  Hydrophobic surface: 213.512  Hydrophilic surface: 125.545
 
 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


MMs02162658
MAYBRIDGE-ZINC04271725