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


IBS-ZINC02371964

 MMsINC code: MMs01846114
Type: Neutral
Formula: C18H16N2OS2
SMILES:   s1c2cc(NC(=O)c3ccccc3C)ccc2nc1SCC=C
InChI:   InChI=1/C18H16N2OS2/c1-3-10-22-18-20-15-9-8-13(11-16(15)23-18)19-17(21)14-7-5-4-6-12(14)2/h3-9,11H,1,10H2,2H3,(H,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)=78.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -6.63327  SlogP: 5.13512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152692  Sterimol/B1: 2.22953  Sterimol/B2: 3.0225  Sterimol/B3: 3.59002
  Sterimol/B4: 6.69008  Sterimol/L: 20.6325 
 
 Surface and Volume Properties
  Accessible surface: 603.263  Positive charged surface: 314.142  Negative charged surface: 289.121  Volume: 318.375
  Hydrophobic surface: 462.334  Hydrophilic surface: 140.929
 
 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.