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


NIH-ZINC00461288

 MMsINC code: MMs02521708
Type: Neutral
Formula: C13H18N2O5S
SMILES:   s1c(C(=O)N(C)C)c(C)c(C(OCC)=O)c1NC(OC)=O
InChI:   InChI=1/C13H18N2O5S/c1-6-20-12(17)8-7(2)9(11(16)15(3)4)21-10(8)14-13(18)19-5/h6H2,1-5H3,(H,14,18)

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)=94.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -2.69127  SlogP: 2.11332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541388  Sterimol/B1: 2.11141  Sterimol/B2: 2.76682  Sterimol/B3: 4.78053
  Sterimol/B4: 9.75642  Sterimol/L: 15.0612 
 
 Surface and Volume Properties
  Accessible surface: 560.677  Positive charged surface: 422.279  Negative charged surface: 138.399  Volume: 280.875
  Hydrophobic surface: 423.889  Hydrophilic surface: 136.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.