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


CHEMBRIDGE-ZINC01100402

 MMsINC code: MMs00660399
Type: Neutral
Formula: C18H14N4OS3
SMILES:   s1c(nnc1SCC(=O)Nc1ccc(cc1)-c1sc2c(n1)cccc2)C
InChI:   InChI=1/C18H14N4OS3/c1-11-21-22-18(25-11)24-10-16(23)19-13-8-6-12(7-9-13)17-20-14-4-2-3-5-15(14)26-17/h2-9H,10H2,1H3,(H,19,23)

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)=85.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -7.70398  SlogP: 4.85402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00452851  Sterimol/B1: 2.53951  Sterimol/B2: 3.0106  Sterimol/B3: 3.755
  Sterimol/B4: 5.04654  Sterimol/L: 23.5826 
 
 Surface and Volume Properties
  Accessible surface: 661.747  Positive charged surface: 322.164  Negative charged surface: 339.584  Volume: 347.75
  Hydrophobic surface: 512.791  Hydrophilic surface: 148.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.