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


CHEMDIV-ZINC00259861

 MMsINC code: MMs00847206
Type: Neutral
Formula: C14H28N2O4S
SMILES:   S(=O)(=O)(N(CC(C)C)CC(C)C)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C14H28N2O4S/c1-11(2)9-16(10-12(3)4)21(19,20)15-7-5-13(6-8-15)14(17)18/h11-13H,5-10H2,1-4H3,(H,17,18)

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)=5.81958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.454 g/mol  logS: -1.01365  SlogP: 1.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195094  Sterimol/B1: 2.33299  Sterimol/B2: 2.63509  Sterimol/B3: 5.16442
  Sterimol/B4: 8.04753  Sterimol/L: 13.1774 
 
 Surface and Volume Properties
  Accessible surface: 533.538  Positive charged surface: 378.465  Negative charged surface: 155.073  Volume: 306.25
  Hydrophobic surface: 340.599  Hydrophilic surface: 192.939
 
 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


MMs00847207
CHEMDIV-ZINC00259861