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PUBCHEM-ZINC06322107

 MMsINC code: MMs03674045
Type: Neutral
Formula: C18H20O5S
SMILES:   S(CC(O)CC(O)c1ccc(cc1)CO)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H20O5S/c19-10-12-1-3-13(4-2-12)17(21)9-15(20)11-24-16-7-5-14(6-8-16)18(22)23/h1-8,15,17,19-21H,9-11H2,(H,22,23)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.419 g/mol  logS: -3.71129  SlogP: 2.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365764  Sterimol/B1: 2.41902  Sterimol/B2: 4.53492  Sterimol/B3: 4.8073
  Sterimol/B4: 4.8301  Sterimol/L: 20.6264 
 
 Surface and Volume Properties
  Accessible surface: 618.978  Positive charged surface: 362.364  Negative charged surface: 256.614  Volume: 325.125
  Hydrophobic surface: 355.276  Hydrophilic surface: 263.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03674046
PUBCHEM-ZINC06322107