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


CHEMBLOCK-ZINC04753401

 MMsINC code: MMs00577119
Type: Neutral
Formula: C18H16N2O2S2
SMILES:   s1c2cc(ccc2nc1SCC(=O)Nc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C18H16N2O2S2/c1-11-3-8-15-16(9-11)24-18(20-15)23-10-17(22)19-14-6-4-13(5-7-14)12(2)21/h3-9H,10H2,1-2H3,(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)=78.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -6.47575  SlogP: 4.53812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893673  Sterimol/B1: 2.42701  Sterimol/B2: 3.15729  Sterimol/B3: 4.14555
  Sterimol/B4: 4.5674  Sterimol/L: 21.4611 
 
 Surface and Volume Properties
  Accessible surface: 628.133  Positive charged surface: 331.281  Negative charged surface: 296.852  Volume: 326.625
  Hydrophobic surface: 486.279  Hydrophilic surface: 141.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.