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


ENAMINE-ZINC06904956

 MMsINC code: MMs01712083
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)c1nc(sc1)NCC=C
InChI:   InChI=1/C17H15N3O2S2/c1-2-8-18-17-20-14(11-24-17)16(21)22-9-13-10-23-15(19-13)12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2,(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)=56.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -5.1597  SlogP: 4.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0063406  Sterimol/B1: 2.27532  Sterimol/B2: 2.51176  Sterimol/B3: 3.16896
  Sterimol/B4: 8.09334  Sterimol/L: 20.6058 
 
 Surface and Volume Properties
  Accessible surface: 632.167  Positive charged surface: 331.504  Negative charged surface: 300.663  Volume: 324
  Hydrophobic surface: 469.927  Hydrophilic surface: 162.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.