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


CHEMDIV-ZINC06938170

 MMsINC code: MMs01065351
Type: Neutral
Formula: C21H21N3OS
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C21H21N3OS/c1-4-15-12-8-9-14(2)18(15)23-20(25)17-13-22-21(26-3)24-19(17)16-10-6-5-7-11-16/h5-13H,4H2,1-3H3,(H,23,25)

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)=112.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -7.11221  SlogP: 4.98859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184255  Sterimol/B1: 2.12168  Sterimol/B2: 3.32327  Sterimol/B3: 6.96673
  Sterimol/B4: 9.00282  Sterimol/L: 15.5429 
 
 Surface and Volume Properties
  Accessible surface: 621.162  Positive charged surface: 362.406  Negative charged surface: 256.776  Volume: 355
  Hydrophobic surface: 520.701  Hydrophilic surface: 100.461
 
 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.