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


IFLAB-ZINC04138123

 MMsINC code: MMs02020841
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCc1cc2cc([nH]c2cc1)C
InChI:   InChI=1/C22H25N3O3S/c1-16-13-19-14-17(5-10-21(19)24-16)15-23-22(26)18-6-8-20(9-7-18)29(27,28)25-11-3-2-4-12-25/h5-10,13-14,24H,2-4,11-12,15H2,1H3,(H,23,26)

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)=49.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.56991  SlogP: 3.84732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439811  Sterimol/B1: 2.26852  Sterimol/B2: 3.18079  Sterimol/B3: 4.73145
  Sterimol/B4: 8.56406  Sterimol/L: 19.8806 
 
 Surface and Volume Properties
  Accessible surface: 702.01  Positive charged surface: 429.461  Negative charged surface: 266.985  Volume: 386.875
  Hydrophobic surface: 572.885  Hydrophilic surface: 129.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.