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


ENAMINE-ZINC04601241

 MMsINC code: MMs01550317
Type: Neutral
Formula: C19H23N5OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)Nc2ccccc2C(CC)C)C)n1N
InChI:   InChI=1/C19H23N5OS2/c1-4-12(2)14-8-5-6-9-15(14)21-18(25)13(3)27-19-23-22-17(24(19)20)16-10-7-11-26-16/h5-13H,4,20H2,1-3H3,(H,21,25)/t12-,13+/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)=104.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.559 g/mol  logS: -7.92443  SlogP: 4.3532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430312  Sterimol/B1: 2.00118  Sterimol/B2: 3.46332  Sterimol/B3: 4.57475
  Sterimol/B4: 9.00647  Sterimol/L: 19.7413 
 
 Surface and Volume Properties
  Accessible surface: 680.145  Positive charged surface: 376.193  Negative charged surface: 303.952  Volume: 374.375
  Hydrophobic surface: 480.424  Hydrophilic surface: 199.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.