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


NCID-ZINC01702345

 MMsINC code: MMs02331691
Type: Neutral
Formula: C8H9NO3S
SMILES:   S(C)c1cc(N)cc(C(O)=O)c1O
InChI:   InChI=1/C8H9NO3S/c1-13-6-3-4(9)2-5(7(6)10)8(11)12/h2-3,10H,9H2,1H3,(H,11,12)

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)=47.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.73461  SlogP: 1.3945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157455  Sterimol/B1: 2.34929  Sterimol/B2: 2.39933  Sterimol/B3: 3.50105
  Sterimol/B4: 5.66106  Sterimol/L: 12.1728 
 
 Surface and Volume Properties
  Accessible surface: 373.419  Positive charged surface: 222.373  Negative charged surface: 151.046  Volume: 171.875
  Hydrophobic surface: 147.109  Hydrophilic surface: 226.31
 
 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


MMs02331692
NCID-ZINC01702345