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


PUBCHEM-ZINC00656124

 MMsINC code: MMs02721581
Type: Neutral
Formula: C24H31N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)c1ccc(cc1)C(C)C)c1ccccc
1
InChI:   InChI=1/C24H31N3O5S/c1-4-32-24(29)26-16-14-25(15-17-26)23(28)18-27(21-12-10-20(11-13-21)19(2)3)33(30,31)22-8-6-5-7-9-22/h5-13,19H,4,14-18H2,1-3H3

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)=93.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.594 g/mol  logS: -5.31269  SlogP: 3.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866418  Sterimol/B1: 2.78521  Sterimol/B2: 4.41895  Sterimol/B3: 4.49729
  Sterimol/B4: 9.49918  Sterimol/L: 20.4156 
 
 Surface and Volume Properties
  Accessible surface: 759.475  Positive charged surface: 510.029  Negative charged surface: 249.447  Volume: 448.375
  Hydrophobic surface: 588.753  Hydrophilic surface: 170.722
 
 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.