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


NCID-ZINC01680025

 MMsINC code: MMs02314480
Type: Neutral
Formula: C7H5NO2S
SMILES:   S(C#N)c1cc(O)c(O)cc1
InChI:   InChI=1/C7H5NO2S/c8-4-11-5-1-2-6(9)7(10)3-5/h1-3,9-10H

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)=39.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.188 g/mol  logS: -2.11571  SlogP: 1.67098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128597  Sterimol/B1: 2.253  Sterimol/B2: 2.28874  Sterimol/B3: 3.27458
  Sterimol/B4: 4.63039  Sterimol/L: 10.7385 
 
 Surface and Volume Properties
  Accessible surface: 333.179  Positive charged surface: 157.072  Negative charged surface: 176.106  Volume: 144.125
  Hydrophobic surface: 159.035  Hydrophilic surface: 174.144
 
 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: no related molecules available.