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


ANALYTICONDISCOVERY-ZINC05398300

 MMsINC code: MMs00036152
Type: Neutral
Formula: C17H30N4O6S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(C(OC)=O)C)C
InChI:   InChI=1/C17H30N4O6S/c1-12(16(23)27-2)18-15(22)14-11-20(28(3,25)26)9-10-21(14)17(24)19-13-7-5-4-6-8-13/h12-14H,4-11H2,1-3H3,(H,18,22)(H,19,24)/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)=92.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.515 g/mol  logS: -1.91031  SlogP: -0.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134497  Sterimol/B1: 2.2661  Sterimol/B2: 5.52387  Sterimol/B3: 5.65867
  Sterimol/B4: 10.2819  Sterimol/L: 14.1934 
 
 Surface and Volume Properties
  Accessible surface: 682.005  Positive charged surface: 502.915  Negative charged surface: 179.089  Volume: 378.375
  Hydrophobic surface: 521.352  Hydrophilic surface: 160.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.