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


ENAMINE-ZINC04138489

 MMsINC code: MMs01531542
Type: Neutral
Formula: C20H22N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NC13CC4CC(C1)CC(C3)C4)cccc2
InChI:   InChI=1/C20H22N4OS2/c25-17(21-20-8-12-5-13(9-20)7-14(6-12)10-20)11-26-18-22-23-19-24(18)15-3-1-2-4-16(15)27-19/h1-4,12-14H,5-11H2,(H,21,25)/t12-,13+,14-,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)=92.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -7.52923  SlogP: 3.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412115  Sterimol/B1: 2.48608  Sterimol/B2: 3.62293  Sterimol/B3: 3.62579
  Sterimol/B4: 7.55936  Sterimol/L: 18.3005 
 
 Surface and Volume Properties
  Accessible surface: 622.527  Positive charged surface: 375.392  Negative charged surface: 247.135  Volume: 359.125
  Hydrophobic surface: 501.947  Hydrophilic surface: 120.58
 
 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.