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PUBCHEM-ZINC01841396

 MMsINC code: MMs02821739
Type: Neutral
Formula: C7H8O3S
SMILES:   s1ccc(O)c1C(OCC)=O
InChI:   InChI=1/C7H8O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h3-4,8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.53854  SlogP: 1.6304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234555  Sterimol/B1: 2.41931  Sterimol/B2: 2.51449  Sterimol/B3: 3.37528
  Sterimol/B4: 4.33646  Sterimol/L: 12.0141 
 
 Surface and Volume Properties
  Accessible surface: 354.528  Positive charged surface: 198.475  Negative charged surface: 156.053  Volume: 151.75
  Hydrophobic surface: 249.845  Hydrophilic surface: 104.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.