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


CHEMDIV-ZINC03887303

 MMsINC code: MMs00917066
Type: Ionized
Formula: C9H10NO4S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])C)c1ccccc1
InChI:   InChI=1/C9H11NO4S/c1-7(9(11)12)10-15(13,14)8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/p-1/t7-/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)=22.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -1.80636  SlogP: -0.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219549  Sterimol/B1: 2.43327  Sterimol/B2: 2.84327  Sterimol/B3: 4.52974
  Sterimol/B4: 6.40126  Sterimol/L: 11.8482 
 
 Surface and Volume Properties
  Accessible surface: 397.444  Positive charged surface: 181.327  Negative charged surface: 216.117  Volume: 191.75
  Hydrophobic surface: 221.559  Hydrophilic surface: 175.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00917065
CHEMDIV-ZINC03887303