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


IBS-ZINC00535261

 MMsINC code: MMs01749225
Type: Ionized
Formula: C13H14NO4S-
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/p-1/b8-5+

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)=12.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.58649  SlogP: 0.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169667  Sterimol/B1: 2.45311  Sterimol/B2: 3.29944  Sterimol/B3: 4.94304
  Sterimol/B4: 5.93151  Sterimol/L: 13.6155 
 
 Surface and Volume Properties
  Accessible surface: 483.634  Positive charged surface: 262.761  Negative charged surface: 220.872  Volume: 248.25
  Hydrophobic surface: 305.511  Hydrophilic surface: 178.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01749224
IBS-ZINC00535261