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


PUBCHEM-ZINC05717298

 MMsINC code: MMs03357180
Type: Neutral
Formula: C18H26N2O4S
SMILES:   S(CCC(NC(=O)C)C(=O)NC(Cc1ccccc1)C(OCC)=O)C
InChI:   InChI=1/C18H26N2O4S/c1-4-24-18(23)16(12-14-8-6-5-7-9-14)20-17(22)15(10-11-25-3)19-13(2)21/h5-9,15-16H,4,10-12H2,1-3H3,(H,19,21)(H,20,22)/t15-,16-/m1/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)=85.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -3.70144  SlogP: 1.53477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221369  Sterimol/B1: 2.56053  Sterimol/B2: 4.52691  Sterimol/B3: 5.66257
  Sterimol/B4: 11.4508  Sterimol/L: 15.3648 
 
 Surface and Volume Properties
  Accessible surface: 677.12  Positive charged surface: 426.062  Negative charged surface: 251.058  Volume: 354.875
  Hydrophobic surface: 531.837  Hydrophilic surface: 145.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.