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


ANALYTICONDISCOVERY-ZINC05398435

 MMsINC code: MMs00036175
Type: Neutral
Formula: C17H29N3O6S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(C(OC)=O)C)C
InChI:   InChI=1/C17H29N3O6S/c1-12(17(23)26-2)18-15(21)14-11-19(27(3,24)25)9-10-20(14)16(22)13-7-5-4-6-8-13/h12-14H,4-11H2,1-3H3,(H,18,21)/t12-,14+/m1/s1

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)=110.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.5 g/mol  logS: -2.45247  SlogP: -0.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157076  Sterimol/B1: 2.45012  Sterimol/B2: 5.11255  Sterimol/B3: 6.79336
  Sterimol/B4: 6.82807  Sterimol/L: 14.1555 
 
 Surface and Volume Properties
  Accessible surface: 655.089  Positive charged surface: 472.361  Negative charged surface: 182.728  Volume: 363.5
  Hydrophobic surface: 503.913  Hydrophilic surface: 151.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.