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


IBS-ZINC02412414

 MMsINC code: MMs01855651
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)CC)C)-c1ccccc1
InChI:   InChI=1/C21H19N3OS/c1-3-15-9-11-16(12-10-15)22-20(25)19-13-18-14(2)23-24(21(18)26-19)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(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)=108.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -7.22916  SlogP: 5.21009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019375  Sterimol/B1: 2.41305  Sterimol/B2: 3.70178  Sterimol/B3: 5.47544
  Sterimol/B4: 5.98884  Sterimol/L: 20.0315 
 
 Surface and Volume Properties
  Accessible surface: 648.724  Positive charged surface: 345.999  Negative charged surface: 297.562  Volume: 351.25
  Hydrophobic surface: 572.43  Hydrophilic surface: 76.294
 
 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.