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


PUBCHEM-ZINC01140538

 MMsINC code: MMs02777928
Type: Neutral
Formula: C22H27N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cc(cc(c1)C)C)C
InChI:   InChI=1/C22H27N3O4S/c1-16-12-17(2)14-18(13-16)25(30(3,28)29)15-21(26)23-20-9-5-4-8-19(20)22(27)24-10-6-7-11-24/h4-5,8-9,12-14H,6-7,10-11,15H2,1-3H3,(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)=113.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.541 g/mol  logS: -4.83523  SlogP: 2.94414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152368  Sterimol/B1: 2.20823  Sterimol/B2: 2.79627  Sterimol/B3: 8.12848
  Sterimol/B4: 9.14306  Sterimol/L: 17.2704 
 
 Surface and Volume Properties
  Accessible surface: 717.756  Positive charged surface: 460.771  Negative charged surface: 256.985  Volume: 404.125
  Hydrophobic surface: 612.997  Hydrophilic surface: 104.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.