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PUBCHEM-ZINC01079160

 MMsINC code: MMs02765688
Type: Neutral
Formula: C13H11NO3S
SMILES:   s1cccc1C(=O)Nc1ccc(cc1C)C(O)=O
InChI:   InChI=1/C13H11NO3S/c1-8-7-9(13(16)17)4-5-10(8)14-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -3.29141  SlogP: 3.00702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119851  Sterimol/B1: 2.05824  Sterimol/B2: 2.24236  Sterimol/B3: 2.93398
  Sterimol/B4: 6.51493  Sterimol/L: 15.2838 
 
 Surface and Volume Properties
  Accessible surface: 463.558  Positive charged surface: 228.249  Negative charged surface: 235.309  Volume: 232.875
  Hydrophobic surface: 335.787  Hydrophilic surface: 127.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02765689
PUBCHEM-ZINC01079160