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


ENAMINE-ZINC03348747

 MMsINC code: MMs01388136
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c(C(OCC=C)=O)c(C)c(C(OCC)=O)c1NC(=O)CN(C)C
InChI:   InChI=1/C16H22N2O5S/c1-6-8-23-16(21)13-10(3)12(15(20)22-7-2)14(24-13)17-11(19)9-18(4)5/h6H,1,7-9H2,2-5H3,(H,17,19)

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)=95.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -3.35016  SlogP: 2.07612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478216  Sterimol/B1: 2.14497  Sterimol/B2: 2.27965  Sterimol/B3: 4.78373
  Sterimol/B4: 11.8709  Sterimol/L: 16.0485 
 
 Surface and Volume Properties
  Accessible surface: 650.818  Positive charged surface: 449.006  Negative charged surface: 201.812  Volume: 332.375
  Hydrophobic surface: 474.526  Hydrophilic surface: 176.292
 
 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.