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


PUBCHEM-ZINC06403946

 MMsINC code: MMs03708550
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(C=1N(COCC)C(=O)NC(=O)C=1C1CC1)c1ccccc1
InChI:   InChI=1/C16H18N2O3S/c1-2-21-10-18-15(22-12-6-4-3-5-7-12)13(11-8-9-11)14(19)17-16(18)20/h3-7,11H,2,8-10H2,1H3,(H,17,19,20)

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)=43.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -4.59826  SlogP: 2.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262026  Sterimol/B1: 2.51175  Sterimol/B2: 4.9778  Sterimol/B3: 5.55022
  Sterimol/B4: 6.62487  Sterimol/L: 12.1677 
 
 Surface and Volume Properties
  Accessible surface: 534.244  Positive charged surface: 330.576  Negative charged surface: 203.669  Volume: 294.625
  Hydrophobic surface: 348.983  Hydrophilic surface: 185.261
 
 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.