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


ENAMINE-ZINC03391975

 MMsINC code: MMs01414065
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1cc3OCOc3cc1)cccc2)CC
InChI:   InChI=1/C20H22N2O5S/c1-2-28(24,25)22-12-16-6-4-3-5-15(16)10-17(22)20(23)21-11-14-7-8-18-19(9-14)27-13-26-18/h3-9,17H,2,10-13H2,1H3,(H,21,23)/t17-/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)=87.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.64913  SlogP: 2.34087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662534  Sterimol/B1: 2.42134  Sterimol/B2: 3.21853  Sterimol/B3: 4.20994
  Sterimol/B4: 7.72716  Sterimol/L: 18.1577 
 
 Surface and Volume Properties
  Accessible surface: 605.8  Positive charged surface: 378.166  Negative charged surface: 227.634  Volume: 360.5
  Hydrophobic surface: 454.447  Hydrophilic surface: 151.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.