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


CHEMDIV-ZINC06803323

 MMsINC code: MMs01030472
Type: Neutral
Formula: C23H22N2O2S
SMILES:   s1cccc1CNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cccc2
InChI:   InChI=1/C23H22N2O2S/c1-16-8-10-17(11-9-16)15-25-21-7-3-2-6-19(21)20(22(25)23(26)27)14-24-13-18-5-4-12-28-18/h2-12,24H,13-15H2,1H3,(H,26,27)

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)=66.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.248  SlogP: 5.84672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073601  Sterimol/B1: 2.44825  Sterimol/B2: 3.56711  Sterimol/B3: 5.27918
  Sterimol/B4: 7.78764  Sterimol/L: 19.1125 
 
 Surface and Volume Properties
  Accessible surface: 666.984  Positive charged surface: 365.822  Negative charged surface: 296.03  Volume: 380
  Hydrophobic surface: 566.067  Hydrophilic surface: 100.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.