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


PUBCHEM-ZINC06380761

 MMsINC code: MMs03694735
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(C=1N(OCCC)C(=O)NC(=O)C=1C1CC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H22N2O3S/c1-4-7-23-20-17(24-14-9-11(2)8-12(3)10-14)15(13-5-6-13)16(21)19-18(20)22/h8-10,13H,4-7H2,1-3H3,(H,19,21,22)

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)=67.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -6.15429  SlogP: 3.91054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3549  Sterimol/B1: 2.45386  Sterimol/B2: 3.45296  Sterimol/B3: 5.83718
  Sterimol/B4: 10.1126  Sterimol/L: 13.1801 
 
 Surface and Volume Properties
  Accessible surface: 593.51  Positive charged surface: 378.241  Negative charged surface: 215.269  Volume: 333
  Hydrophobic surface: 415.645  Hydrophilic surface: 177.865
 
 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.