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


KEYORGANICS-ZINC01650892

 MMsINC code: MMs02109796
Type: Neutral
Formula: C7H7NOS
SMILES:   s1c2c(cc1)C(N)CC2=O
InChI:   InChI=1/C7H7NOS/c8-5-3-6(9)7-4(5)1-2-10-7/h1-2,5H,3,8H2/t5-/m0/s1

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)=31.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.205 g/mol  logS: -1.19214  SlogP: 1.4298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859472  Sterimol/B1: 2.65549  Sterimol/B2: 2.85454  Sterimol/B3: 2.98748
  Sterimol/B4: 5.37698  Sterimol/L: 9.25171 
 
 Surface and Volume Properties
  Accessible surface: 316.714  Positive charged surface: 155.367  Negative charged surface: 161.347  Volume: 136.5
  Hydrophobic surface: 209.442  Hydrophilic surface: 107.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.