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


ENAMINE-ZINC04207356

 MMsINC code: MMs01534939
Type: Tautomer
Formula: C12H11NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)

Download   format file 
Drug Similarity  |  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)=49.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.29 g/mol  logS: -3.42626  SlogP: 2.82532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784936  Sterimol/B1: 2.30081  Sterimol/B2: 2.37479  Sterimol/B3: 2.51212
  Sterimol/B4: 6.22891  Sterimol/L: 15.3677 
 
 Surface and Volume Properties
  Accessible surface: 456.172  Positive charged surface: 274.282  Negative charged surface: 181.889  Volume: 223.25
  Hydrophobic surface: 340.868  Hydrophilic surface: 115.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01534938
ENAMINE-ZINC04207356