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


ENAMINE-ZINC01894824

 MMsINC code: MMs01245352
Type: Neutral
Formula: C16H19N3O3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(=O)NN2CCOCC2)C1=S
InChI:   InChI=1/C16H19N3O3S3/c20-14(17-18-6-8-22-9-7-18)4-1-5-19-15(21)13(25-16(19)23)11-12-3-2-10-24-12/h2-3,10-11H,1,4-9H2,(H,17,20)/b13-11+

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)=90.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.544 g/mol  logS: -4.36523  SlogP: 2.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408287  Sterimol/B1: 2.82425  Sterimol/B2: 3.08059  Sterimol/B3: 3.78933
  Sterimol/B4: 9.73144  Sterimol/L: 18.0007 
 
 Surface and Volume Properties
  Accessible surface: 650.923  Positive charged surface: 383.598  Negative charged surface: 267.325  Volume: 343.75
  Hydrophobic surface: 459.683  Hydrophilic surface: 191.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.