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PUBCHEM-ZINC00340921

 MMsINC code: MMs02659222
Type: Neutral
Formula: C10H12O5S
SMILES:   S(=O)(=O)(C)c1ccc(OCC(O)=O)cc1C
InChI:   InChI=1/C10H12O5S/c1-7-5-8(15-6-10(11)12)3-4-9(7)16(2,13)14/h3-5H,6H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.267 g/mol  logS: -1.73226  SlogP: 0.86192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047557  Sterimol/B1: 2.44771  Sterimol/B2: 3.17666  Sterimol/B3: 3.58369
  Sterimol/B4: 6.10827  Sterimol/L: 14.5441 
 
 Surface and Volume Properties
  Accessible surface: 430.656  Positive charged surface: 222.914  Negative charged surface: 207.743  Volume: 206.75
  Hydrophobic surface: 256.128  Hydrophilic surface: 174.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02659223
PUBCHEM-ZINC00340921