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


PUBCHEM-ZINC00219515

 MMsINC code: MMs02641520
Type: Ionized
Formula: C13H26N3O3S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC[NH+]1CCCC1)C
InChI:   InChI=1/C13H25N3O3S/c1-20(18,19)16-9-4-5-12(11-16)13(17)14-6-10-15-7-2-3-8-15/h12H,2-11H2,1H3,(H,14,17)/p+1/t12-/m1/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)=12.1145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.435 g/mol  logS: -0.38189  SlogP: -1.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800819  Sterimol/B1: 2.89181  Sterimol/B2: 3.30762  Sterimol/B3: 4.76059
  Sterimol/B4: 5.68876  Sterimol/L: 16.4487 
 
 Surface and Volume Properties
  Accessible surface: 542.956  Positive charged surface: 409.728  Negative charged surface: 133.229  Volume: 292.25
  Hydrophobic surface: 408.672  Hydrophilic surface: 134.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02641519
PUBCHEM-ZINC00219515