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


NCID-ZINC01698346

 MMsINC code: MMs02328680
Type: Neutral
Formula: C5H7NOS
SMILES:   s1cccc1CNO
InChI:   InChI=1/C5H7NOS/c7-6-4-5-2-1-3-8-5/h1-3,6-7H,4H2

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)=29.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -0.65986  SlogP: 1.4933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860972  Sterimol/B1: 2.27305  Sterimol/B2: 2.90744  Sterimol/B3: 3.18033
  Sterimol/B4: 4.2929  Sterimol/L: 10.3616 
 
 Surface and Volume Properties
  Accessible surface: 303.96  Positive charged surface: 161.861  Negative charged surface: 142.098  Volume: 118.25
  Hydrophobic surface: 207.467  Hydrophilic surface: 96.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.