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APOLLO-ZINC01641231

 MMsINC code: MMs00049658
Type: Neutral
Formula: C8H8O2S
SMILES:   S(C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -2.37568  SlogP: 2.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115076  Sterimol/B1: 2.37446  Sterimol/B2: 2.37565  Sterimol/B3: 3.33044
  Sterimol/B4: 4.7182  Sterimol/L: 12.212 
 
 Surface and Volume Properties
  Accessible surface: 348.707  Positive charged surface: 175.365  Negative charged surface: 173.342  Volume: 156.75
  Hydrophobic surface: 208.353  Hydrophilic surface: 140.354
 
 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


MMs00049659
APOLLO-ZINC01641231