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


ENAMINE-ZINC04218403

 MMsINC code: MMs01535344
Type: Neutral
Formula: C7H9NO2S
SMILES:   s1cc(nc1CC(OC)=O)C
InChI:   InChI=1/C7H9NO2S/c1-5-4-11-6(8-5)3-7(9)10-2/h4H,3H2,1-2H3

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)=19.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.22 g/mol  logS: -0.84292  SlogP: 1.16699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833334  Sterimol/B1: 2.35566  Sterimol/B2: 3.14977  Sterimol/B3: 3.39859
  Sterimol/B4: 5.07067  Sterimol/L: 12.6118 
 
 Surface and Volume Properties
  Accessible surface: 372.585  Positive charged surface: 242.39  Negative charged surface: 130.196  Volume: 156.875
  Hydrophobic surface: 321.225  Hydrophilic surface: 51.36
 
 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.