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


PUBCHEM-ZINC00819629

 MMsINC code: MMs02738695
Type: Neutral
Formula: C18H21N3O5S
SMILES:   S1(=O)(=O)NC(CC(N1C)C(=O)Nc1cc(O)ccc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H21N3O5S/c1-21-17(18(23)19-13-4-3-5-14(22)10-13)11-16(20-27(21,24)25)12-6-8-15(26-2)9-7-12/h3-10,16-17,20,22H,11H2,1-2H3,(H,19,23)/t16-,17-/m0/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)=56.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -2.97524  SlogP: 1.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608477  Sterimol/B1: 2.2201  Sterimol/B2: 2.82301  Sterimol/B3: 4.5999
  Sterimol/B4: 10.7011  Sterimol/L: 16.8829 
 
 Surface and Volume Properties
  Accessible surface: 613.741  Positive charged surface: 395.277  Negative charged surface: 218.464  Volume: 345.125
  Hydrophobic surface: 456.781  Hydrophilic surface: 156.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.