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


ENAMINE-ZINC02626435

 MMsINC code: MMs01259107
Type: Ionized
Formula: C6H10NO4S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])C
InChI:   InChI=1/C6H11NO4S/c1-12(10,11)7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/p-1/t5-/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)=26.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.215 g/mol  logS: -0.28325  SlogP: -1.8397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303201  Sterimol/B1: 2.28241  Sterimol/B2: 3.69306  Sterimol/B3: 4.39648
  Sterimol/B4: 5.00149  Sterimol/L: 9.14842 
 
 Surface and Volume Properties
  Accessible surface: 343.437  Positive charged surface: 174.636  Negative charged surface: 168.802  Volume: 157.25
  Hydrophobic surface: 197.053  Hydrophilic surface: 146.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01259106
ENAMINE-ZINC02626435