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


CHEMDIV-ZINC06901443

 MMsINC code: MMs01059299
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C20H27N3O4S/c24-20(21-14-17-5-4-12-27-17)15-22-11-8-16-13-18(6-7-19(16)22)28(25,26)23-9-2-1-3-10-23/h6-8,11,13,17H,1-5,9-10,12,14-15H2,(H,21,24)/t17-/m1/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)=47.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.10409  SlogP: 2.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339139  Sterimol/B1: 3.5015  Sterimol/B2: 3.75946  Sterimol/B3: 3.95026
  Sterimol/B4: 6.44486  Sterimol/L: 21.3485 
 
 Surface and Volume Properties
  Accessible surface: 683.349  Positive charged surface: 477.389  Negative charged surface: 200.431  Volume: 377.875
  Hydrophobic surface: 566.495  Hydrophilic surface: 116.854
 
 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.