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


COMGENEX-ZINC06773538

 MMsINC code: MMs01205463
Type: Tautomer
Formula: C19H27N3O3S
SMILES:   s1cccc1C(=O)N1C(COC12CCCCC2)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C19H27N3O3S/c1-20-9-11-21(12-10-20)17(23)15-14-25-19(7-3-2-4-8-19)22(15)18(24)16-6-5-13-26-16/h5-6,13,15H,2-4,7-12,14H2,1H3/t15-/m1/s1

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)=288.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -3.16358  SlogP: 2.0235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995961  Sterimol/B1: 3.14814  Sterimol/B2: 4.02268  Sterimol/B3: 4.48335
  Sterimol/B4: 7.06819  Sterimol/L: 15.4841 
 
 Surface and Volume Properties
  Accessible surface: 556.031  Positive charged surface: 434.445  Negative charged surface: 121.586  Volume: 347.5
  Hydrophobic surface: 527.716  Hydrophilic surface: 28.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01205462
COMGENEX-ZINC06773538