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


CHEMSTAR-ZINC01648146

 MMsINC code: MMs01078959
Type: Neutral
Formula: C10H9NO4S
SMILES:   S(O)(=O)(=O)c1cc(O)c2cc(N)ccc2c1
InChI:   InChI=1/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)

Download   format file 
Drug Similarity  |  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)=40.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.251 g/mol  logS: -2.67176  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241836  Sterimol/B1: 2.51068  Sterimol/B2: 2.58684  Sterimol/B3: 3.06403
  Sterimol/B4: 6.49144  Sterimol/L: 12.7857 
 
 Surface and Volume Properties
  Accessible surface: 406.381  Positive charged surface: 200.022  Negative charged surface: 195.288  Volume: 193.375
  Hydrophobic surface: 178.176  Hydrophilic surface: 228.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01078960
CHEMSTAR-ZINC01648146