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


ENAMINE-ZINC06113381

 MMsINC code: MMs01657573
Type: Neutral
Formula: C19H22N2O4S
SMILES:   s1c2c(cc1C(OC(C(=O)NC(=O)NC1CCCCC1)C)=O)cccc2
InChI:   InChI=1/C19H22N2O4S/c1-12(17(22)21-19(24)20-14-8-3-2-4-9-14)25-18(23)16-11-13-7-5-6-10-15(13)26-16/h5-7,10-12,14H,2-4,8-9H2,1H3,(H2,20,21,22,24)/t12-/m0/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)=40.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -5.61941  SlogP: 3.6051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272342  Sterimol/B1: 2.11625  Sterimol/B2: 2.53781  Sterimol/B3: 4.19404
  Sterimol/B4: 6.93126  Sterimol/L: 21.4925 
 
 Surface and Volume Properties
  Accessible surface: 658.544  Positive charged surface: 398.745  Negative charged surface: 254.337  Volume: 348.5
  Hydrophobic surface: 515.307  Hydrophilic surface: 143.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.