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


PUBCHEM-ZINC06973520

 MMsINC code: MMs03907802
Type: Neutral
Formula: C26H30N2O3S2
SMILES:   s1cccc1C(N(Cc1ccc(OC)cc1)C(=O)Cc1sccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H30N2O3S2/c1-31-21-13-11-19(12-14-21)18-28(24(29)17-22-9-5-15-32-22)25(23-10-6-16-33-23)26(30)27-20-7-3-2-4-8-20/h5-6,9-16,20,25H,2-4,7-8,17-18H2,1H3,(H,27,30)/t25-/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)=131.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.669 g/mol  logS: -6.32972  SlogP: 5.94157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137367  Sterimol/B1: 3.40098  Sterimol/B2: 4.4134  Sterimol/B3: 5.75716
  Sterimol/B4: 10.5296  Sterimol/L: 18.9844 
 
 Surface and Volume Properties
  Accessible surface: 758.351  Positive charged surface: 493.135  Negative charged surface: 265.216  Volume: 458.75
  Hydrophobic surface: 713.338  Hydrophilic surface: 45.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.