PUBCHEM-ZINC05357603

MMsINC code: MMs03247535

• Type: Neutral
• Formula: C₁₅H₁₆O₈S₂
• SMILES: S(O)(=O)(=O)c1cc(ccc1O)C(C)(C)c1cc(S(O)(=O)=O)c(O)cc1
• InChI: InChI=1/C15H16O8S2/c1-15(2,9-3-5-11(16)13(7-9)24(18,19)20)10-4-6-12(17)14(8-10)25(21,22)23/h3-8,16-17H,1-2H3,(H,18,19,20)(H,21,22,23)

Potential Energy
Epot(MMFF94)=76.6652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.417 g/mol
• logS: -3.90794
• SlogP: 0.7857
• Reactive groups: 0

Topological Properties

• Globularity: 0.278962
• Sterimol/B1: 2.11713
• Sterimol/B2: 2.94399
• Sterimol/B3: 5.40972
• Sterimol/B4: 7.93803
• Sterimol/L: 13.2267

Surface and Volume Properties

• Accessible surface: 560.101
• Positive charged surface: 277.048
• Negative charged surface: 283.053
• Volume: 303.125
• Hydrophobic surface: 221.688
• Hydrophilic surface: 338.413

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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