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


PUBCHEM-ZINC02938901

 MMsINC code: MMs02963059
Type: Neutral
Formula: C20H30N2O6S
SMILES:   S(=O)(=O)(NC(C(C)C)CC(=O)N1CCC2(OCCO2)CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H30N2O6S/c1-15(2)18(21-29(24,25)17-6-4-16(26-3)5-7-17)14-19(23)22-10-8-20(9-11-22)27-12-13-28-20/h4-7,15,18,21H,8-14H2,1-3H3/t18-/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)=72.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.534 g/mol  logS: -2.99495  SlogP: 1.7537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659845  Sterimol/B1: 3.26379  Sterimol/B2: 3.74651  Sterimol/B3: 4.4909
  Sterimol/B4: 5.89129  Sterimol/L: 20.4182 
 
 Surface and Volume Properties
  Accessible surface: 661.56  Positive charged surface: 504.253  Negative charged surface: 157.308  Volume: 391.25
  Hydrophobic surface: 529.741  Hydrophilic surface: 131.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.