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


NCID-ZINC05699496

 MMsINC code: MMs02486246
Type: Neutral
Formula: C17H28N4O4S3
SMILES:   S(CCC(NC(=O)C(NS(=O)(=O)Cc1ccccc1)CCSC)C(=O)NN)C
InChI:   InChI=1/C17H28N4O4S3/c1-26-10-8-14(17(23)20-18)19-16(22)15(9-11-27-2)21-28(24,25)12-13-6-4-3-5-7-13/h3-7,14-15,21H,8-12,18H2,1-2H3,(H,19,22)(H,20,23)/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)=89.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.633 g/mol  logS: -3.98526  SlogP: 0.7219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242763  Sterimol/B1: 2.18092  Sterimol/B2: 2.32026  Sterimol/B3: 8.04613
  Sterimol/B4: 12.6715  Sterimol/L: 16.7024 
 
 Surface and Volume Properties
  Accessible surface: 755.865  Positive charged surface: 435.948  Negative charged surface: 319.917  Volume: 403.625
  Hydrophobic surface: 470.116  Hydrophilic surface: 285.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.