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


NCID-ZINC05351240

 MMsINC code: MMs02453966
Type: Neutral
Formula: C16H26N2O6S
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)NC(CCC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C16H26N2O6S/c1-5-23-13(20)8-7-11(15(22)24-6-2)17-14(21)12-9-25-16(3,4)18(12)10-19/h10-12H,5-9H2,1-4H3,(H,17,21)/t11-,12+/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)=75.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.458 g/mol  logS: -3.13152  SlogP: 0.6875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527624  Sterimol/B1: 2.25941  Sterimol/B2: 3.35021  Sterimol/B3: 3.88662
  Sterimol/B4: 12.121  Sterimol/L: 16.7589 
 
 Surface and Volume Properties
  Accessible surface: 660.569  Positive charged surface: 460.934  Negative charged surface: 199.635  Volume: 349.375
  Hydrophobic surface: 422.845  Hydrophilic surface: 237.724
 
 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.