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


ENAMINE-ZINC04835519

 MMsINC code: MMs01555535
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c(nnc1SC(C(=O)NCc1ccc(OC)cc1)C)Nc1ccccc1C
InChI:   InChI=1/C20H22N4O2S2/c1-13-6-4-5-7-17(13)22-19-23-24-20(28-19)27-14(2)18(25)21-12-15-8-10-16(26-3)11-9-15/h4-11,14H,12H2,1-3H3,(H,21,25)(H,22,23)/t14-/m1/s1

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)=93.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -7.04508  SlogP: 4.66212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315797  Sterimol/B1: 3.48649  Sterimol/B2: 4.71078  Sterimol/B3: 4.93672
  Sterimol/B4: 5.83037  Sterimol/L: 21.6711 
 
 Surface and Volume Properties
  Accessible surface: 711.507  Positive charged surface: 413.932  Negative charged surface: 297.575  Volume: 384.5
  Hydrophobic surface: 561.525  Hydrophilic surface: 149.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.