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


PUBCHEM-ZINC02754031

 MMsINC code: MMs02917236
Type: Neutral
Formula: C12H16N2O5S
SMILES:   s1c(C(=O)N)c(C)c(C(OCC)=O)c1NC(OCC)=O
InChI:   InChI=1/C12H16N2O5S/c1-4-18-11(16)7-6(3)8(9(13)15)20-10(7)14-12(17)19-5-2/h4-5H2,1-3H3,(H2,13,15)(H,14,17)

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)=36.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -3.23046  SlogP: 1.90052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515344  Sterimol/B1: 2.10221  Sterimol/B2: 2.5126  Sterimol/B3: 4.70053
  Sterimol/B4: 11.1742  Sterimol/L: 14.0877 
 
 Surface and Volume Properties
  Accessible surface: 545.063  Positive charged surface: 352.35  Negative charged surface: 192.714  Volume: 263.625
  Hydrophobic surface: 315.576  Hydrophilic surface: 229.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.