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


PUBCHEM-ZINC03172876

 MMsINC code: MMs03005017
Type: Neutral
Formula: C7H9NO3S
SMILES:   S(O)(=O)(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C7H9NO3S/c1-6-2-4-7(5-3-6)8-12(9,10)11/h2-5,8H,1H3,(H,9,10,11)

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)=-7.92316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -1.60616  SlogP: 0.64402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467176  Sterimol/B1: 2.59501  Sterimol/B2: 3.13282  Sterimol/B3: 3.40836
  Sterimol/B4: 4.55762  Sterimol/L: 11.6697 
 
 Surface and Volume Properties
  Accessible surface: 359.187  Positive charged surface: 179.708  Negative charged surface: 179.48  Volume: 155
  Hydrophobic surface: 214.773  Hydrophilic surface: 144.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03005018
PUBCHEM-ZINC03172876