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


ENAMINE-ZINC03331648

 MMsINC code: MMs01377109
Type: Neutral
Formula: C19H22N2O4S
SMILES:   s1c2c(nc1CCC(OCC(=O)NC(=O)C1CCCCC1)=O)cccc2
InChI:   InChI=1/C19H22N2O4S/c22-16(21-19(24)13-6-2-1-3-7-13)12-25-18(23)11-10-17-20-14-8-4-5-9-15(14)26-17/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,21,22,24)

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)=49.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.64133  SlogP: 2.99517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0263571  Sterimol/B1: 2.78542  Sterimol/B2: 2.93526  Sterimol/B3: 4.65932
  Sterimol/B4: 5.31175  Sterimol/L: 22.9547 
 
 Surface and Volume Properties
  Accessible surface: 666.716  Positive charged surface: 430.312  Negative charged surface: 236.404  Volume: 343.75
  Hydrophobic surface: 534.499  Hydrophilic surface: 132.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.