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


ENAMINE-ZINC03567920

 MMsINC code: MMs01512536
Type: Neutral
Formula: C16H17N3O3S2
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)Nc1cc(SC)ccc1)=O
InChI:   InChI=1/C16H17N3O3S2/c1-3-7-17-16-19-13(10-24-16)15(21)22-9-14(20)18-11-5-4-6-12(8-11)23-2/h3-6,8,10H,1,7,9H2,2H3,(H,17,19)(H,18,20)

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)=66.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -4.70142  SlogP: 3.2584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177271  Sterimol/B1: 2.6777  Sterimol/B2: 3.87023  Sterimol/B3: 3.97947
  Sterimol/B4: 7.29411  Sterimol/L: 20.6255 
 
 Surface and Volume Properties
  Accessible surface: 652.44  Positive charged surface: 352.716  Negative charged surface: 299.725  Volume: 328.125
  Hydrophobic surface: 415.185  Hydrophilic surface: 237.255
 
 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.