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


CHEMDIV-ZINC06819017

 MMsINC code: MMs01042526
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(n(c1)C)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C18H21N3O4S/c1-19-13-15(26(23,24)20-8-10-25-11-9-20)12-17(19)18(22)21-7-6-14-4-2-3-5-16(14)21/h2-5,12-13H,6-11H2,1H3

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)=129.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -2.12794  SlogP: 1.60807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101862  Sterimol/B1: 2.44228  Sterimol/B2: 3.73593  Sterimol/B3: 4.66766
  Sterimol/B4: 7.56554  Sterimol/L: 16.808 
 
 Surface and Volume Properties
  Accessible surface: 595.889  Positive charged surface: 397.805  Negative charged surface: 198.084  Volume: 335.875
  Hydrophobic surface: 484.63  Hydrophilic surface: 111.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.