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


IFLAB-ZINC04338655

 MMsINC code: MMs02043498
Type: Neutral
Formula: C18H27N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C18H27N3O6S/c1-13(2)11-19-17(22)18(23)20-12-16-21(9-4-10-27-16)28(24,25)15-7-5-14(26-3)6-8-15/h5-8,13,16H,4,9-12H2,1-3H3,(H,19,22)(H,20,23)/t16-/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)=105.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.495 g/mol  logS: -2.79869  SlogP: 0.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856632  Sterimol/B1: 2.90604  Sterimol/B2: 3.94458  Sterimol/B3: 5.26326
  Sterimol/B4: 8.87245  Sterimol/L: 18.564 
 
 Surface and Volume Properties
  Accessible surface: 671.761  Positive charged surface: 483.738  Negative charged surface: 188.024  Volume: 372.75
  Hydrophobic surface: 511.086  Hydrophilic surface: 160.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.