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


CHEMDIV-ZINC06798764

 MMsINC code: MMs01027123
Type: Neutral
Formula: C21H18N2OS2
SMILES:   s1cccc1CNC(=O)c1[nH]c2c(cccc2)c1Sc1ccc(cc1)C
InChI:   InChI=1/C21H18N2OS2/c1-14-8-10-15(11-9-14)26-20-17-6-2-3-7-18(17)23-19(20)21(24)22-13-16-5-4-12-25-16/h2-12,23H,13H2,1H3,(H,22,24)

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)=54.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -6.86758  SlogP: 5.88542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114404  Sterimol/B1: 2.3819  Sterimol/B2: 2.45448  Sterimol/B3: 6.05579
  Sterimol/B4: 10.6264  Sterimol/L: 16.32 
 
 Surface and Volume Properties
  Accessible surface: 650.869  Positive charged surface: 329.987  Negative charged surface: 318.022  Volume: 355.625
  Hydrophobic surface: 593.03  Hydrophilic surface: 57.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.