PUBCHEM-ZINC06469462

MMsINC code: MMs03751021

• Type: Neutral
• Formula: C₁₉H₂₄O₆S
• SMILES: S(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1OC)C)(O)(=O)=O
• InChI: InChI=1/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15+,19+/m1/s1

Potential Energy
Epot(MMFF94)=115.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.461 g/mol
• logS: -4.70776
• SlogP: 2.73627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0845943
• Sterimol/B1: 1.969
• Sterimol/B2: 4.70946
• Sterimol/B3: 4.75159
• Sterimol/B4: 5.17808
• Sterimol/L: 16.03

Surface and Volume Properties

• Accessible surface: 568.304
• Positive charged surface: 367.054
• Negative charged surface: 201.25
• Volume: 330.625
• Hydrophobic surface: 380.86
• Hydrophilic surface: 187.444

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1