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


NCID-ZINC01602964

 MMsINC code: MMs02255711
Type: Ionized
Formula: C8H19N2O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CCO)CC
InChI:   InChI=1/C8H18N2O3S/c1-2-14(12,13)10-5-3-9(4-6-10)7-8-11/h11H,2-8H2,1H3/p+1

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)=28.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.317 g/mol  logS: 0.37841  SlogP: -2.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123215  Sterimol/B1: 2.63924  Sterimol/B2: 2.72667  Sterimol/B3: 4.37854
  Sterimol/B4: 4.41093  Sterimol/L: 13.2083 
 
 Surface and Volume Properties
  Accessible surface: 423.595  Positive charged surface: 324.768  Negative charged surface: 98.827  Volume: 209.25
  Hydrophobic surface: 274.998  Hydrophilic surface: 148.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02255710
NCID-ZINC01602964