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


ANALYTICONDISCOVERY-ZINC04277908

 MMsINC code: MMs00035451
Type: Neutral
Formula: C16H30N4O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1C(=O)NC(CC1CCCCC1)C(=O)N)C
InChI:   InChI=1/C16H30N4O6S2/c1-27(23,24)19-8-9-20(28(2,25)26)14(11-19)16(22)18-13(15(17)21)10-12-6-4-3-5-7-12/h12-14H,3-11H2,1-2H3,(H2,17,21)(H,18,22)/t13-,14+/m0/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)=105.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.57 g/mol  logS: -2.96163  SlogP: -1.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137948  Sterimol/B1: 2.0547  Sterimol/B2: 2.54091  Sterimol/B3: 5.88632
  Sterimol/B4: 9.68826  Sterimol/L: 14.111 
 
 Surface and Volume Properties
  Accessible surface: 639.368  Positive charged surface: 426.594  Negative charged surface: 212.775  Volume: 377
  Hydrophobic surface: 428.601  Hydrophilic surface: 210.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.