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


ANALYTICONDISCOVERY-ZINC05433816

 MMsINC code: MMs00037659
Type: Neutral
Formula: C18H24N4O5S
SMILES:   S(=O)(=O)(CC(=O)N1CC(NCC1)C(=O)NC1CCCNC1=O)c1ccccc1
InChI:   InChI=1/C18H24N4O5S/c23-16(12-28(26,27)13-5-2-1-3-6-13)22-10-9-19-15(11-22)18(25)21-14-7-4-8-20-17(14)24/h1-3,5-6,14-15,19H,4,7-12H2,(H,20,24)(H,21,25)/t14-,15+/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)=92.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.479 g/mol  logS: -2.40545  SlogP: -1.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454423  Sterimol/B1: 3.55677  Sterimol/B2: 3.78759  Sterimol/B3: 4.15065
  Sterimol/B4: 5.77836  Sterimol/L: 20.9166 
 
 Surface and Volume Properties
  Accessible surface: 661.017  Positive charged surface: 434.78  Negative charged surface: 226.237  Volume: 360.5
  Hydrophobic surface: 461.301  Hydrophilic surface: 199.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.