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


ENAMINE-ZINC03440361

 MMsINC code: MMs01443656
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S1(=O)(=O)N=C(NC(C(CC)C)C(O)=O)c2c1cccc2
InChI:   InChI=1/C13H16N2O4S/c1-3-8(2)11(13(16)17)14-12-9-6-4-5-7-10(9)20(18,19)15-12/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t8-,11+/m1/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)=45.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.26904  SlogP: 1.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147867  Sterimol/B1: 2.65597  Sterimol/B2: 3.23996  Sterimol/B3: 5.05386
  Sterimol/B4: 6.87303  Sterimol/L: 13.3504 
 
 Surface and Volume Properties
  Accessible surface: 504.671  Positive charged surface: 257.723  Negative charged surface: 246.948  Volume: 258.75
  Hydrophobic surface: 291.156  Hydrophilic surface: 213.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01443657
ENAMINE-ZINC03440361