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


ACROSORGANICS-ZINC00167269

 MMsINC code: MMs00006429
Type: Neutral
Formula: C8H7NOS
SMILES:   S=C=Nc1ccccc1OC
InChI:   InChI=1/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,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)=54.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -2.61885  SlogP: 2.4295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0177302  Sterimol/B1: 2.37274  Sterimol/B2: 2.37637  Sterimol/B3: 3.76402
  Sterimol/B4: 5.48663  Sterimol/L: 11.3516 
 
 Surface and Volume Properties
  Accessible surface: 356.375  Positive charged surface: 194.743  Negative charged surface: 161.632  Volume: 155.5
  Hydrophobic surface: 233.115  Hydrophilic surface: 123.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.