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


IFLAB-ZINC02461614

 MMsINC code: MMs01991605
Type: Neutral
Formula: C22H16N3OS+
SMILES:   s1cccc1-c1[nH]c2[n+](cccc2)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H15N3OS/c26-22(17-11-10-15-6-1-2-7-16(15)14-17)24-21-20(18-8-5-13-27-18)23-19-9-3-4-12-25(19)21/h1-14H,(H,24,26)/p+1

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)=105.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -7.75976  SlogP: 4.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690451  Sterimol/B1: 3.81752  Sterimol/B2: 4.01576  Sterimol/B3: 6.13893
  Sterimol/B4: 6.99027  Sterimol/L: 16.4895 
 
 Surface and Volume Properties
  Accessible surface: 620.339  Positive charged surface: 324.062  Negative charged surface: 285.357  Volume: 347.625
  Hydrophobic surface: 540.363  Hydrophilic surface: 79.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.