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PUBCHEM-ZINC00409040

 MMsINC code: MMs02677924
Type: Neutral
Formula: C13H13NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1O)c1ccc(cc1)C
InChI:   InChI=1/C13H13NO3S/c1-10-6-8-11(9-7-10)18(16,17)14-12-4-2-3-5-13(12)15/h2-9,14-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.15869  SlogP: 2.50142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233997  Sterimol/B1: 2.94456  Sterimol/B2: 3.70458  Sterimol/B3: 4.63197
  Sterimol/B4: 6.77588  Sterimol/L: 11.9176 
 
 Surface and Volume Properties
  Accessible surface: 458.287  Positive charged surface: 246.132  Negative charged surface: 212.155  Volume: 234.625
  Hydrophobic surface: 335.914  Hydrophilic surface: 122.373
 
 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.