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PUBCHEM-ZINC00362869

 MMsINC code: MMs02662958
Type: Neutral
Formula: C13H13NO3S
SMILES:   S(=O)(=O)(Nc1ccc(O)cc1)c1ccccc1C
InChI:   InChI=1/C13H13NO3S/c1-10-4-2-3-5-13(10)18(16,17)14-11-6-8-12(15)9-7-11/h2-9,14-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -2.84524  SlogP: 2.50142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282143  Sterimol/B1: 2.21824  Sterimol/B2: 3.30588  Sterimol/B3: 5.27453
  Sterimol/B4: 6.7305  Sterimol/L: 11.7181 
 
 Surface and Volume Properties
  Accessible surface: 443.716  Positive charged surface: 242.489  Negative charged surface: 201.227  Volume: 235.125
  Hydrophobic surface: 319.544  Hydrophilic surface: 124.172
 
 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.