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


APOLLO-ZINC00115816

 MMsINC code: MMs00042960
Type: Neutral
Formula: C6H7NO2S
SMILES:   s1ccc(C(OC)=O)c1N
InChI:   InChI=1/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3

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)=17.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.193 g/mol  logS: -1.4525  SlogP: 1.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182145  Sterimol/B1: 2.37379  Sterimol/B2: 2.3763  Sterimol/B3: 3.816
  Sterimol/B4: 4.31852  Sterimol/L: 10.6035 
 
 Surface and Volume Properties
  Accessible surface: 323.966  Positive charged surface: 197.442  Negative charged surface: 126.524  Volume: 138.5
  Hydrophobic surface: 236.103  Hydrophilic surface: 87.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.