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


IFLAB-ZINC02710839

 MMsINC code: MMs01998328
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S1C(C)C(=O)N(CC(=O)NCc2occc2)C(=O)C1C
InChI:   InChI=1/C13H16N2O4S/c1-8-12(17)15(13(18)9(2)20-8)7-11(16)14-6-10-4-3-5-19-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,16)/t8-,9-/m0/s1

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)=52.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.53161  SlogP: 1.0412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592173  Sterimol/B1: 2.33572  Sterimol/B2: 2.43967  Sterimol/B3: 4.33579
  Sterimol/B4: 6.81102  Sterimol/L: 15.6078 
 
 Surface and Volume Properties
  Accessible surface: 519.952  Positive charged surface: 297.541  Negative charged surface: 222.411  Volume: 265.25
  Hydrophobic surface: 331.632  Hydrophilic surface: 188.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.