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


ASINEX-ZINC01771817

 MMsINC code: MMs00256700
Type: Ionized
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC([NH2+]CCCO)C([O-])C1
InChI:   InChI=1/C7H14NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-9H,1-5H2/q-1/p+1/t6-,7+/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)=-5.38858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.53869  SlogP: -2.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778748  Sterimol/B1: 2.38357  Sterimol/B2: 3.18909  Sterimol/B3: 3.36332
  Sterimol/B4: 4.86928  Sterimol/L: 12.4319 
 
 Surface and Volume Properties
  Accessible surface: 392.778  Positive charged surface: 251.152  Negative charged surface: 141.625  Volume: 180.125
  Hydrophobic surface: 222.079  Hydrophilic surface: 170.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00256699
ASINEX-ZINC01771817