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PUBCHEM-ZINC00470855

 MMsINC code: MMs02687929
Type: Neutral
Formula: C18H15NO3S
SMILES:   S(=O)(=O)(Nc1ccc(O)cc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C18H15NO3S/c20-17-10-8-16(9-11-17)19-23(21,22)18-12-6-15(7-13-18)14-4-2-1-3-5-14/h1-13,19-20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.388 g/mol  logS: -5.11115  SlogP: 3.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966752  Sterimol/B1: 3.42451  Sterimol/B2: 3.96144  Sterimol/B3: 4.09702
  Sterimol/B4: 6.90767  Sterimol/L: 15 
 
 Surface and Volume Properties
  Accessible surface: 539.39  Positive charged surface: 273.14  Negative charged surface: 256.36  Volume: 297.75
  Hydrophobic surface: 404.722  Hydrophilic surface: 134.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.