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ALFAAESAR-ZINC00082791

 MMsINC code: MMs00019511
Type: Neutral
Formula: C7H8O3S
SMILES:   s1ccc(OC)c1C(OC)=O
InChI:   InChI=1/C7H8O3S/c1-9-5-3-4-11-6(5)7(8)10-2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.62366  SlogP: 1.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235948  Sterimol/B1: 2.37413  Sterimol/B2: 2.37686  Sterimol/B3: 2.57329
  Sterimol/B4: 6.31752  Sterimol/L: 10.7884 
 
 Surface and Volume Properties
  Accessible surface: 356.799  Positive charged surface: 234.308  Negative charged surface: 122.491  Volume: 151.125
  Hydrophobic surface: 311.835  Hydrophilic surface: 44.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.