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


PUBCHEM-ZINC06037549

 MMsINC code: MMs03507602
Type: Ionized
Formula: C7H14NO3S-
SMILES:   S(=O)(=O)([O-])NC1CC(CCC1)C
InChI:   InChI=1/C7H15NO3S/c1-6-3-2-4-7(5-6)8-12(9,10)11/h6-8H,2-5H2,1H3,(H,9,10,11)/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)=-29.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.259 g/mol  logS: -1.36626  SlogP: 0.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20286  Sterimol/B1: 2.56525  Sterimol/B2: 3.38387  Sterimol/B3: 3.4024
  Sterimol/B4: 5.59903  Sterimol/L: 10.5547 
 
 Surface and Volume Properties
  Accessible surface: 362.412  Positive charged surface: 212.792  Negative charged surface: 149.621  Volume: 168.125
  Hydrophobic surface: 220.377  Hydrophilic surface: 142.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  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:


MMs03507601
PUBCHEM-ZINC06037549