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


NCID-ZINC04809426

 MMsINC code: MMs02409396
Type: Neutral
Formula: C19H17NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H17NO3S/c21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20-24(22,23)16-11-5-2-6-12-16/h1-14,19-21H/t19-/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)=80.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -4.58564  SlogP: 3.6646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40336  Sterimol/B1: 2.37235  Sterimol/B2: 3.68375  Sterimol/B3: 5.37493
  Sterimol/B4: 8.25243  Sterimol/L: 11.1273 
 
 Surface and Volume Properties
  Accessible surface: 495.316  Positive charged surface: 249.213  Negative charged surface: 246.102  Volume: 312
  Hydrophobic surface: 388.528  Hydrophilic surface: 106.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.