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PUBCHEM-ZINC06260409

 MMsINC code: MMs03644892
Type: Neutral
Formula: C19H22O5S
SMILES:   S(CC(O)C(C(O)c1ccc(cc1)CO)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H22O5S/c1-12(18(22)14-4-2-13(10-20)3-5-14)17(21)11-25-16-8-6-15(7-9-16)19(23)24/h2-9,12,17-18,20-22H,10-11H2,1H3,(H,23,24)/t12-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.446 g/mol  logS: -3.91306  SlogP: 3.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450675  Sterimol/B1: 2.44954  Sterimol/B2: 4.65467  Sterimol/B3: 4.93285
  Sterimol/B4: 4.94593  Sterimol/L: 19.4516 
 
 Surface and Volume Properties
  Accessible surface: 628.615  Positive charged surface: 365.625  Negative charged surface: 262.989  Volume: 338.125
  Hydrophobic surface: 355.19  Hydrophilic surface: 273.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03644893
PUBCHEM-ZINC06260409