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


PUBCHEM-ZINC01139913

 MMsINC code: MMs02777819
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)c1cc(cc(c1)C)C)C
InChI:   InChI=1/C22H29N3O4S/c1-15(2)13-23-22(27)19-8-6-7-9-20(19)24-21(26)14-25(30(5,28)29)18-11-16(3)10-17(4)12-18/h6-12,15H,13-14H2,1-5H3,(H,23,27)(H,24,26)

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)=99.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -5.11959  SlogP: 3.09394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747399  Sterimol/B1: 2.33331  Sterimol/B2: 4.76677  Sterimol/B3: 7.36649
  Sterimol/B4: 7.37516  Sterimol/L: 18.823 
 
 Surface and Volume Properties
  Accessible surface: 740.116  Positive charged surface: 462.687  Negative charged surface: 277.429  Volume: 412.75
  Hydrophobic surface: 591.21  Hydrophilic surface: 148.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.