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


PUBCHEM-ZINC00960420

 MMsINC code: MMs02744517
Type: Neutral
Formula: C19H19N3OS2
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)-c1nc(sc1)N1CCCCC1
InChI:   InChI=1/C19H19N3OS2/c23-18(17-5-4-12-24-17)20-15-8-6-14(7-9-15)16-13-25-19(21-16)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2,(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)=102.29 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: 0.0162656  Sterimol/B1: 2.65326  Sterimol/B2: 2.89673  Sterimol/B3: 3.41061
  Sterimol/B4: 6.86861  Sterimol/L: 20.4893 
 
 Surface and Volume Properties
  Accessible surface: 628.271  Positive charged surface: 347.269  Negative charged surface: 281.002  Volume: 340.875
  Hydrophobic surface: 562.267  Hydrophilic surface: 66.004
 
 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.