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


PUBCHEM-ZINC06397466

 MMsINC code: MMs03706583
Type: Ionized
Formula: C14H27N2O3S-
SMILES:   S(CCC(NC(=O)N(CCCC)CCCC)C(=O)[O-])C
InChI:   InChI=1/C14H28N2O3S/c1-4-6-9-16(10-7-5-2)14(19)15-12(13(17)18)8-11-20-3/h12H,4-11H2,1-3H3,(H,15,19)(H,17,18)/p-1/t12-/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)=2.24125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.447 g/mol  logS: -3.03668  SlogP: 1.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951867  Sterimol/B1: 3.09509  Sterimol/B2: 3.69548  Sterimol/B3: 6.33192
  Sterimol/B4: 8.05091  Sterimol/L: 15.5161 
 
 Surface and Volume Properties
  Accessible surface: 595.333  Positive charged surface: 396.848  Negative charged surface: 198.485  Volume: 312.25
  Hydrophobic surface: 414.316  Hydrophilic surface: 181.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03706582
PUBCHEM-ZINC06397466