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


ENAMINE-ZINC03365664

 MMsINC code: MMs01398383
Type: Neutral
Formula: C17H25N3O5S
SMILES:   s1c(C)c(C)c(C(OCC(=O)NC(=O)NCCC(C)C)=O)c1NC(=O)C
InChI:   InChI=1/C17H25N3O5S/c1-9(2)6-7-18-17(24)20-13(22)8-25-16(23)14-10(3)11(4)26-15(14)19-12(5)21/h9H,6-8H2,1-5H3,(H,19,21)(H2,18,20,22,24)

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)=55.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -4.37545  SlogP: 2.35204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344165  Sterimol/B1: 2.18171  Sterimol/B2: 3.75487  Sterimol/B3: 3.99836
  Sterimol/B4: 9.61111  Sterimol/L: 20.933 
 
 Surface and Volume Properties
  Accessible surface: 701.103  Positive charged surface: 442.964  Negative charged surface: 258.139  Volume: 359.5
  Hydrophobic surface: 476.387  Hydrophilic surface: 224.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.