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


BACHEM-ZINC04899603

 MMsINC code: MMs00485087
Type: Neutral
Formula: C15H26N2O5S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C15H26N2O5S/c1-15(2,3)22-14(21)16-10(7-9-23-4)12(18)17-8-5-6-11(17)13(19)20/h10-11H,5-9H2,1-4H3,(H,16,21)(H,19,20)/t10-,11-/m0/s1

Download   format file 
Drug Similarity  |  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)=68.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.448 g/mol  logS: -2.63001  SlogP: 1.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101368  Sterimol/B1: 2.56312  Sterimol/B2: 3.06366  Sterimol/B3: 5.62458
  Sterimol/B4: 8.45025  Sterimol/L: 15.2782 
 
 Surface and Volume Properties
  Accessible surface: 597.925  Positive charged surface: 394.333  Negative charged surface: 203.592  Volume: 325.25
  Hydrophobic surface: 367.518  Hydrophilic surface: 230.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00485088
BACHEM-ZINC04899603