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MAYBRIDGE-ZINC00173110

 MMsINC code: MMs02146963
Type: Neutral
Formula: C14H12O2S
SMILES:   S(c1ccccc1C(O)=O)c1ccccc1C
InChI:   InChI=1/C14H12O2S/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.314 g/mol  logS: -4.36001  SlogP: 3.84442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187388  Sterimol/B1: 2.32774  Sterimol/B2: 3.72069  Sterimol/B3: 5.34733
  Sterimol/B4: 6.0803  Sterimol/L: 12.8119 
 
 Surface and Volume Properties
  Accessible surface: 443.654  Positive charged surface: 242.299  Negative charged surface: 201.355  Volume: 232.25
  Hydrophobic surface: 337.692  Hydrophilic surface: 105.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02146964
MAYBRIDGE-ZINC00173110