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


PUBCHEM-ZINC03892217

 MMsINC code: MMs03083490
Type: Neutral
Formula: C16H13N3O2S2
SMILES:   s1cccc1CC(=O)Nc1ccc(cc1)C(=O)Nc1sccn1
InChI:   InChI=1/C16H13N3O2S2/c20-14(10-13-2-1-8-22-13)18-12-5-3-11(4-6-12)15(21)19-16-17-7-9-23-16/h1-9H,10H2,(H,18,20)(H,17,19,21)

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)=79.9972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -4.66437  SlogP: 3.63807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214889  Sterimol/B1: 2.37217  Sterimol/B2: 3.12  Sterimol/B3: 3.99096
  Sterimol/B4: 7.18762  Sterimol/L: 18.9077 
 
 Surface and Volume Properties
  Accessible surface: 576.897  Positive charged surface: 304.184  Negative charged surface: 272.713  Volume: 298.625
  Hydrophobic surface: 470.883  Hydrophilic surface: 106.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.