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PUBCHEM-ZINC00336270

 MMsINC code: MMs02657835
Type: Neutral
Formula: C9H10O3S
SMILES:   S(CC(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -2.4525  SlogP: 1.8719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119602  Sterimol/B1: 2.3738  Sterimol/B2: 2.37672  Sterimol/B3: 3.26487
  Sterimol/B4: 4.637  Sterimol/L: 14.4966 
 
 Surface and Volume Properties
  Accessible surface: 395.017  Positive charged surface: 241.306  Negative charged surface: 153.71  Volume: 179.25
  Hydrophobic surface: 250.432  Hydrophilic surface: 144.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02657836
PUBCHEM-ZINC00336270