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


CHEMBLOCK-ZINC02476401

 MMsINC code: MMs00531877
Type: Neutral
Formula: C8H7NO2S
SMILES:   S(CC(=O)c1oc(cc1)C)C#N
InChI:   InChI=1/C8H7NO2S/c1-6-2-3-8(11-6)7(10)4-12-5-9/h2-3H,4H2,1H3

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)=25.4847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -3.17996  SlogP: 1.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206929  Sterimol/B1: 2.33704  Sterimol/B2: 2.37573  Sterimol/B3: 2.51203
  Sterimol/B4: 5.75562  Sterimol/L: 12.8479 
 
 Surface and Volume Properties
  Accessible surface: 381.316  Positive charged surface: 188.191  Negative charged surface: 193.125  Volume: 165.625
  Hydrophobic surface: 216.809  Hydrophilic surface: 164.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.