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


PUBCHEM-ZINC06175074

 MMsINC code: MMs03581138
Type: Neutral
Formula: C11H20N2O3S
SMILES:   S(CCC(NC(=O)N1CCCCC1)C(O)=O)C
InChI:   InChI=1/C11H20N2O3S/c1-17-8-5-9(10(14)15)12-11(16)13-6-3-2-4-7-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)/t9-/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)=7.99523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.358 g/mol  logS: -1.44198  SlogP: 1.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109428  Sterimol/B1: 2.16414  Sterimol/B2: 3.54255  Sterimol/B3: 3.91574
  Sterimol/B4: 8.53354  Sterimol/L: 14.0076 
 
 Surface and Volume Properties
  Accessible surface: 497.785  Positive charged surface: 342.693  Negative charged surface: 155.092  Volume: 247.125
  Hydrophobic surface: 346.096  Hydrophilic surface: 151.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03581139
PUBCHEM-ZINC06175074