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


ENAMINE-ZINC02625666

 MMsINC code: MMs01258543
Type: Neutral
Formula: C21H17N3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)c1[nH]ccc1)N(CC=C)C2=O)-c1ccccc1
InChI:   InChI=1/C21H17N3O2S2/c1-2-11-24-20(26)18-15(14-7-4-3-5-8-14)12-27-19(18)23-21(24)28-13-17(25)16-9-6-10-22-16/h2-10,12,22H,1,11,13H2

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)=58.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -6.71631  SlogP: 4.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238391  Sterimol/B1: 2.097  Sterimol/B2: 2.38326  Sterimol/B3: 3.52034
  Sterimol/B4: 9.64854  Sterimol/L: 19.8412 
 
 Surface and Volume Properties
  Accessible surface: 661.851  Positive charged surface: 335.949  Negative charged surface: 325.902  Volume: 368.5
  Hydrophobic surface: 480.06  Hydrophilic surface: 181.791
 
 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.