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


CHEMDIV-ZINC04349554

 MMsINC code: MMs00934288
Type: Neutral
Formula: C24H22N2S
SMILES:   s1c(ccc1C)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H22N2S/c1-14-12-13-21(27-14)24(22-15(2)25-19-10-6-4-8-17(19)22)23-16(3)26-20-11-7-5-9-18(20)23/h4-13,24-26H,1-3H3

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)=105.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.52 g/mol  logS: -6.15691  SlogP: 6.81616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399936  Sterimol/B1: 3.41831  Sterimol/B2: 4.93987  Sterimol/B3: 6.52742
  Sterimol/B4: 7.07651  Sterimol/L: 13.8475 
 
 Surface and Volume Properties
  Accessible surface: 593.874  Positive charged surface: 354.784  Negative charged surface: 235.485  Volume: 365.75
  Hydrophobic surface: 540.704  Hydrophilic surface: 53.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.