PUBCHEM-ZINC05764435

MMsINC code: MMs03377937

• Type: Neutral
• Formula: C₁₈H₂₄O₆S
• SMILES: S(OC1CCC2C3C(CCC12C)c1c(CC3)c(O)c(O)cc1)(O)(=O)=O
• InChI: InChI=1/C18H24O6S/c1-18-9-8-11-10-4-6-15(19)17(20)13(10)3-2-12(11)14(18)5-7-16(18)24-25(21,22)23/h4,6,11-12,14,16,19-20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11-,12-,14+,16+,18+/m1/s1

Potential Energy
Epot(MMFF94)=87.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.45 g/mol
• logS: -4.02064
• SlogP: 2.57617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714341
• Sterimol/B1: 1.97579
• Sterimol/B2: 4.38312
• Sterimol/B3: 4.61416
• Sterimol/B4: 4.88071
• Sterimol/L: 16.4144

Surface and Volume Properties

• Accessible surface: 548.353
• Positive charged surface: 346.973
• Negative charged surface: 201.38
• Volume: 317.625
• Hydrophobic surface: 324.803
• Hydrophilic surface: 223.55

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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