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


ANALYTICONDISCOVERY-ZINC05415193

 MMsINC code: MMs00037191
Type: Neutral
Formula: C19H28N2O4S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCC=C)c1ccc(OC)cc1
InChI:   InChI=1/C19H28N2O4S/c1-4-11-20-19(22)13-16-10-12-21(14-15(16)5-2)26(23,24)18-8-6-17(25-3)7-9-18/h4,6-9,15-16H,1,5,10-14H2,2-3H3,(H,20,22)/t15-,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)=65.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.509 g/mol  logS: -3.24524  SlogP: 2.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131806  Sterimol/B1: 2.4908  Sterimol/B2: 5.05615  Sterimol/B3: 5.94962
  Sterimol/B4: 6.83508  Sterimol/L: 17.5103 
 
 Surface and Volume Properties
  Accessible surface: 617.66  Positive charged surface: 419.879  Negative charged surface: 197.781  Volume: 362
  Hydrophobic surface: 436.062  Hydrophilic surface: 181.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.