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PUBCHEM-ZINC05860467

 MMsINC code: MMs03421810
Type: Neutral
Formula: C9H12O3S
SMILES:   S(OCC)(=O)(=O)c1ccccc1C
InChI:   InChI=1/C9H12O3S/c1-3-12-13(10,11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.26781  SlogP: 1.72022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189431  Sterimol/B1: 2.3694  Sterimol/B2: 4.31024  Sterimol/B3: 4.43298
  Sterimol/B4: 5.22071  Sterimol/L: 10.9433 
 
 Surface and Volume Properties
  Accessible surface: 383.58  Positive charged surface: 214.852  Negative charged surface: 168.729  Volume: 180.5
  Hydrophobic surface: 297.643  Hydrophilic surface: 85.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.