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


IBS-ZINC02285465

 MMsINC code: MMs01823778
Type: Neutral
Formula: C21H14N2OS2
SMILES:   s1c2c(nc1SC(=O)Cn1c3c(c4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C21H14N2OS2/c24-20(26-21-22-16-9-3-6-12-19(16)25-21)13-23-17-10-4-1-7-14(17)15-8-2-5-11-18(15)23/h1-12H,13H2

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)=83.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -7.90537  SlogP: 5.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1223  Sterimol/B1: 2.93209  Sterimol/B2: 3.2843  Sterimol/B3: 5.74539
  Sterimol/B4: 9.00072  Sterimol/L: 16.177 
 
 Surface and Volume Properties
  Accessible surface: 613.247  Positive charged surface: 288.393  Negative charged surface: 313.997  Volume: 341.375
  Hydrophobic surface: 572.668  Hydrophilic surface: 40.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.