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


COMGENEX-ZINC06835291

 MMsINC code: MMs01214141
Type: Neutral
Formula: C23H28N2O3S
SMILES:   s1cccc1CC(=O)N1C(COC12CCCCC2)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H28N2O3S/c1-17(18-9-4-2-5-10-18)24-22(27)20-16-28-23(12-6-3-7-13-23)25(20)21(26)15-19-11-8-14-29-19/h2,4-5,8-11,14,17,20H,3,6-7,12-13,15-16H2,1H3,(H,24,27)/t17-,20+/m0/s1

Download   format file 
Drug Similarity  |  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)=230.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -5.37942  SlogP: 4.15127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124062  Sterimol/B1: 2.06184  Sterimol/B2: 4.51024  Sterimol/B3: 6.10195
  Sterimol/B4: 8.1901  Sterimol/L: 16.3659 
 
 Surface and Volume Properties
  Accessible surface: 655.57  Positive charged surface: 406.228  Negative charged surface: 249.342  Volume: 395.5
  Hydrophobic surface: 616.632  Hydrophilic surface: 38.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.