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


ENAMINE-ZINC03520415

MMsINC code: MMs01488487

Type: Neutral
Formula: C19H21N3O2S2
SMILES:   s1c2N=C(SCC(=O)N)N(Cc3ccc(cc3)C)C(=O)c2c(C)c1CC
InChI:   InChI=1/C19H21N3O2S2/c1-4-14-12(3)16-17(26-14)21-19(25-10-15(20)23)22(18(16)24)9-13-7-5-11(2)6-8-13/h5-8H,4,9-10H2,1-3H3,(H2,20,23)

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)=50.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.528 g/mol  logS: -6.29432  SlogP: 4.05571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133531  Sterimol/B1: 2.26884  Sterimol/B2: 5.57173  Sterimol/B3: 6.16956
  Sterimol/B4: 8.10316  Sterimol/L: 14.9035 
 
 Surface and Volume Properties
  Accessible surface: 638.141  Positive charged surface: 397.006  Negative charged surface: 241.135  Volume: 356.25
  Hydrophobic surface: 456.692  Hydrophilic surface: 181.449
 
 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.