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


PUBCHEM-ZINC03105508

 MMsINC code: MMs02994574
Type: Neutral
Formula: C28H30N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCc3cc(OC)c(OC)cc3C1)cccc2)c1ccc(
cc1)C
InChI:   InChI=1/C28H30N2O5S/c1-19-8-10-24(11-9-19)36(32,33)30-18-22-7-5-4-6-20(22)14-25(30)28(31)29-13-12-21-15-26(34-2)27(35-3)16-23(21)17-29/h4-11,15-16,25H,12-14,17-18H2,1-3H3/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)=153.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.623 g/mol  logS: -5.84324  SlogP: 4.24546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111965  Sterimol/B1: 2.40567  Sterimol/B2: 4.31911  Sterimol/B3: 4.81907
  Sterimol/B4: 10.3196  Sterimol/L: 18.0846 
 
 Surface and Volume Properties
  Accessible surface: 770.511  Positive charged surface: 529.786  Negative charged surface: 240.725  Volume: 469.5
  Hydrophobic surface: 700.691  Hydrophilic surface: 69.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.