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


PHARMEK-ZINC01865574

 MMsINC code: MMs02623409
Type: Neutral
Formula: C22H18N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccc(cc3C)C)ccc1)cccc2
InChI:   InChI=1/C22H18N2OS/c1-14-10-11-18(15(2)12-14)21(25)23-17-7-5-6-16(13-17)22-24-19-8-3-4-9-20(19)26-22/h3-13H,1-2H3,(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)=105.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.465 g/mol  logS: -7.67348  SlogP: 5.83244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195726  Sterimol/B1: 2.47826  Sterimol/B2: 3.73823  Sterimol/B3: 3.8495
  Sterimol/B4: 7.37972  Sterimol/L: 19.5961 
 
 Surface and Volume Properties
  Accessible surface: 634.9  Positive charged surface: 348.154  Negative charged surface: 286.745  Volume: 346.125
  Hydrophobic surface: 586.475  Hydrophilic surface: 48.425
 
 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.