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


ENAMINE-ZINC03383685

 MMsINC code: MMs01408719
Type: Neutral
Formula: C16H20N4O3S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccccc1C(OCC)=O)NC(C)C
InChI:   InChI=1/C16H20N4O3S2/c1-4-23-14(22)11-7-5-6-8-12(11)18-13(21)9-24-16-20-19-15(25-16)17-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,19)(H,18,21)

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)=62.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.493 g/mol  logS: -6.10248  SlogP: 3.2659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136207  Sterimol/B1: 2.55761  Sterimol/B2: 3.01819  Sterimol/B3: 3.21489
  Sterimol/B4: 9.77756  Sterimol/L: 19.4864 
 
 Surface and Volume Properties
  Accessible surface: 679.44  Positive charged surface: 407.746  Negative charged surface: 271.693  Volume: 344.25
  Hydrophobic surface: 453.406  Hydrophilic surface: 226.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.