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


IBS-ZINC02415692

 MMsINC code: MMs01856718
Type: Neutral
Formula: C18H15N3OS2
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1sccc1)C)-c1ccccc1
InChI:   InChI=1/C18H15N3OS2/c1-12-15-10-16(17(22)19-11-14-8-5-9-23-14)24-18(15)21(20-12)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,19,22)

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)=78.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -5.99073  SlogP: 4.65332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319261  Sterimol/B1: 2.11968  Sterimol/B2: 3.07708  Sterimol/B3: 4.14581
  Sterimol/B4: 10.0559  Sterimol/L: 16.1035 
 
 Surface and Volume Properties
  Accessible surface: 609.047  Positive charged surface: 287.135  Negative charged surface: 316.234  Volume: 323.75
  Hydrophobic surface: 546.943  Hydrophilic surface: 62.104
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.