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


IBS-ZINC02401282

 MMsINC code: MMs01851975
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H19N3OS/c1-13-7-9-17(10-8-13)24-21-18(15(3)23-24)12-19(26-21)20(25)22-16-6-4-5-14(2)11-16/h4-12H,1-3H3,(H,22,25)

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)=112.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -7.18786  SlogP: 5.26456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197365  Sterimol/B1: 2.39691  Sterimol/B2: 2.71957  Sterimol/B3: 3.4142
  Sterimol/B4: 10.0316  Sterimol/L: 18.1669 
 
 Surface and Volume Properties
  Accessible surface: 645.491  Positive charged surface: 344.659  Negative charged surface: 294.862  Volume: 348.5
  Hydrophobic surface: 592.824  Hydrophilic surface: 52.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.