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


PUBCHEM-ZINC00960450

 MMsINC code: MMs02744526
Type: Neutral
Formula: C19H19N3OS2
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)-c1nc(sc1)N1CCCCC1
InChI:   InChI=1/C19H19N3OS2/c23-18(17-8-5-11-24-17)20-15-7-4-6-14(12-15)16-13-25-19(21-16)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2,(H,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)=99.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.513 g/mol  logS: -5.70965  SlogP: 5.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201701  Sterimol/B1: 2.54109  Sterimol/B2: 3.00789  Sterimol/B3: 3.20386
  Sterimol/B4: 7.74855  Sterimol/L: 20.2024 
 
 Surface and Volume Properties
  Accessible surface: 624.931  Positive charged surface: 346.87  Negative charged surface: 278.061  Volume: 342
  Hydrophobic surface: 561.32  Hydrophilic surface: 63.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.