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


PUBCHEM-ZINC06462230

 MMsINC code: MMs03748920
Type: Neutral
Formula: C28H33N3O5S
SMILES:   s1cccc1C(=O)NCC(=O)N(C(C(=O)NC(CC)(C)C)c1ccc(OC)cc1)c1ccc(OC
)cc1
InChI:   InChI=1/C28H33N3O5S/c1-6-28(2,3)30-27(34)25(19-9-13-21(35-4)14-10-19)31(20-11-15-22(36-5)16-12-20)24(32)18-29-26(33)23-8-7-17-37-23/h7-17,25H,6,18H2,1-5H3,(H,29,33)(H,30,34)/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)=178.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.654 g/mol  logS: -6.45275  SlogP: 4.6699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127545  Sterimol/B1: 2.14436  Sterimol/B2: 3.19252  Sterimol/B3: 5.85769
  Sterimol/B4: 14.1766  Sterimol/L: 19.5595 
 
 Surface and Volume Properties
  Accessible surface: 826.215  Positive charged surface: 539.069  Negative charged surface: 287.146  Volume: 498.5
  Hydrophobic surface: 671.902  Hydrophilic surface: 154.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.