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PUBCHEM-ZINC06812517

 MMsINC code: MMs03864496
Type: Neutral
Formula: C8H8O2S
SMILES:   s1c(ccc1\C=C/C(O)=O)C
InChI:   InChI=1/C8H8O2S/c1-6-2-3-7(11-6)4-5-8(9)10/h2-5H,1H3,(H,9,10)/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -1.98016  SlogP: 2.15432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752366  Sterimol/B1: 2.84538  Sterimol/B2: 2.91207  Sterimol/B3: 2.96079
  Sterimol/B4: 4.94437  Sterimol/L: 10.4028 
 
 Surface and Volume Properties
  Accessible surface: 346.068  Positive charged surface: 183.373  Negative charged surface: 162.695  Volume: 154.625
  Hydrophobic surface: 263.602  Hydrophilic surface: 82.466
 
 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: no related molecules available.