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


COMGENEX-ZINC02453562

 MMsINC code: MMs01128865
Type: Neutral
Formula: C23H27N3OS
SMILES:   S(Cc1ccccc1C)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N3OS/c1-17-8-6-7-9-19(17)16-28-23-25-24-22(18-12-14-21(27-2)15-13-18)26(23)20-10-4-3-5-11-20/h6-9,12-15,20H,3-5,10-11,16H2,1-2H3

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)=93.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -7.94953  SlogP: 6.42152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841222  Sterimol/B1: 2.24178  Sterimol/B2: 3.93815  Sterimol/B3: 6.1805
  Sterimol/B4: 7.20676  Sterimol/L: 20.0619 
 
 Surface and Volume Properties
  Accessible surface: 683.433  Positive charged surface: 443.308  Negative charged surface: 240.124  Volume: 393.625
  Hydrophobic surface: 620.783  Hydrophilic surface: 62.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.