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CHEMSTAR-ZINC02166978

 MMsINC code: MMs01080412
Type: Neutral
Formula: C9H10O3S
SMILES:   S(C)c1cc(OC)c(cc1)C(O)=O
InChI:   InChI=1/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -2.42606  SlogP: 2.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209565  Sterimol/B1: 1.969  Sterimol/B2: 2.3737  Sterimol/B3: 2.37676
  Sterimol/B4: 7.4002  Sterimol/L: 11.6106 
 
 Surface and Volume Properties
  Accessible surface: 386.386  Positive charged surface: 235.042  Negative charged surface: 151.345  Volume: 180.125
  Hydrophobic surface: 249.248  Hydrophilic surface: 137.138
 
 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


MMs01080413
CHEMSTAR-ZINC02166978