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


IFLAB-ZINC04586368

 MMsINC code: MMs02064304
Type: Neutral
Formula: C17H26N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCOC12CCN(CC2)C(=O)CC(C)(C)C
InChI:   InChI=1/C17H26N2O4S2/c1-16(2,3)13-14(20)18-8-6-17(7-9-18)19(10-11-23-17)25(21,22)15-5-4-12-24-15/h4-5,12H,6-11,13H2,1-3H3

Download   format file 
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)=242.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.537 g/mol  logS: -3.98464  SlogP: 2.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126993  Sterimol/B1: 3.15049  Sterimol/B2: 4.93863  Sterimol/B3: 5.44863
  Sterimol/B4: 5.45511  Sterimol/L: 14.0864 
 
 Surface and Volume Properties
  Accessible surface: 580.56  Positive charged surface: 364.034  Negative charged surface: 216.526  Volume: 341.25
  Hydrophobic surface: 469.076  Hydrophilic surface: 111.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.