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


ENAMINE-ZINC03395697

 MMsINC code: MMs01416797
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)NCCOC)=O)c1NC(=O)C
InChI:   InChI=1/C16H22N2O5S/c1-10(19)18-15-14(11-5-3-4-6-12(11)24-15)16(21)23-9-13(20)17-7-8-22-2/h3-9H2,1-2H3,(H,17,20)(H,18,19)

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)=68.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -3.34509  SlogP: 1.50464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470621  Sterimol/B1: 2.20616  Sterimol/B2: 3.46964  Sterimol/B3: 3.80387
  Sterimol/B4: 10.9774  Sterimol/L: 17.4673 
 
 Surface and Volume Properties
  Accessible surface: 642.653  Positive charged surface: 471.098  Negative charged surface: 171.555  Volume: 325.375
  Hydrophobic surface: 512.062  Hydrophilic surface: 130.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.