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


ENAMINE-ZINC03503931

MMsINC code: MMs01478425

Type: Neutral
Formula: C13H15N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NC(=O)NCCC)cccc2
InChI:   InChI=1/C13H15N3O2S2/c1-2-7-14-12(18)16-11(17)8-19-13-15-9-5-3-4-6-10(9)20-13/h3-6H,2,7-8H2,1H3,(H2,14,16,17,18)

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)=22.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.414 g/mol  logS: -4.62321  SlogP: 2.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00580155  Sterimol/B1: 2.37509  Sterimol/B2: 2.37596  Sterimol/B3: 3.84635
  Sterimol/B4: 4.36168  Sterimol/L: 20.5306 
 
 Surface and Volume Properties
  Accessible surface: 552.594  Positive charged surface: 322.45  Negative charged surface: 230.144  Volume: 274.5
  Hydrophobic surface: 357.128  Hydrophilic surface: 195.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.