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


COMGENEX-ZINC06832575

 MMsINC code: MMs01211878
Type: Neutral
Formula: C19H28N2O3S
SMILES:   s1cccc1CC(=O)N1C(COC12CCCCC2)C(=O)NC(CC)C
InChI:   InChI=1/C19H28N2O3S/c1-3-14(2)20-18(23)16-13-24-19(9-5-4-6-10-19)21(16)17(22)12-15-8-7-11-25-15/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,20,23)/t14-,16-/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)=203.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.1405  SlogP: 3.09307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112419  Sterimol/B1: 3.67183  Sterimol/B2: 3.76167  Sterimol/B3: 4.01171
  Sterimol/B4: 8.47948  Sterimol/L: 14.3464 
 
 Surface and Volume Properties
  Accessible surface: 594.697  Positive charged surface: 394.943  Negative charged surface: 199.754  Volume: 352.25
  Hydrophobic surface: 523.352  Hydrophilic surface: 71.345
 
 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.