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


ENAMINE-ZINC05748932

 MMsINC code: MMs01637175
Type: Neutral
Formula: C9H9NO6S2
SMILES:   S(=O)(CC(O)=O)c1ccc(S(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H9NO6S2/c1-17(15)6-2-3-8(7(4-6)10(13)14)18(16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/t17-,18+/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)=62.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.304 g/mol  logS: -2.75129  SlogP: 0.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584132  Sterimol/B1: 2.92515  Sterimol/B2: 3.66603  Sterimol/B3: 3.82192
  Sterimol/B4: 5.29895  Sterimol/L: 15.0645 
 
 Surface and Volume Properties
  Accessible surface: 451.715  Positive charged surface: 226.106  Negative charged surface: 225.609  Volume: 219.5
  Hydrophobic surface: 199.588  Hydrophilic surface: 252.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01637176
ENAMINE-ZINC05748932