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


MAYBRIDGE-ZINC00173126

 MMsINC code: MMs02146977
Type: Neutral
Formula: C7H7NO3S
SMILES:   S(=O)(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H7NO3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3/t12-/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)=49.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.203 g/mol  logS: -2.46528  SlogP: 1.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753278  Sterimol/B1: 2.11831  Sterimol/B2: 3.38732  Sterimol/B3: 3.86139
  Sterimol/B4: 3.8643  Sterimol/L: 11.6514 
 
 Surface and Volume Properties
  Accessible surface: 349.277  Positive charged surface: 158.898  Negative charged surface: 190.378  Volume: 152.75
  Hydrophobic surface: 213.859  Hydrophilic surface: 135.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.