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


PUBCHEM-ZINC06461639

 MMsINC code: MMs03748473
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C20H28N2O5S/c1-15(19(23)21-17-9-3-4-10-17)27-20(24)16-8-7-11-18(14-16)28(25,26)22-12-5-2-6-13-22/h7-8,11,14-15,17H,2-6,9-10,12-13H2,1H3,(H,21,23)/t15-/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)=50.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -3.89002  SlogP: 2.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037659  Sterimol/B1: 2.45702  Sterimol/B2: 2.96647  Sterimol/B3: 5.84679
  Sterimol/B4: 6.90328  Sterimol/L: 20.9477 
 
 Surface and Volume Properties
  Accessible surface: 694.575  Positive charged surface: 458.847  Negative charged surface: 235.728  Volume: 382.125
  Hydrophobic surface: 556.736  Hydrophilic surface: 137.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.