PUBCHEM-ZINC05700810

MMsINC code: MMs03353162

• Type: Neutral
• Formula: C₂₃H₃₆O₅S
• SMILES: S(CC(O)\C=C\C1C(C\C=C\CCCC(OC)=O)C(O)CC1O)C=1CCCCC=1
• InChI: InChI=1/C23H36O5S/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h2,7,9,13-14,17,19-22,24-26H,3-6,8,10-12,15-16H2,1H3/b7-2+,14-13+/t17-,19+,20-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=84.9641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.602 g/mol
• logS: -3.56695
• SlogP: 3.7421
• Reactive groups: 1

Topological Properties

• Globularity: 0.0451606
• Sterimol/B1: 2.20255
• Sterimol/B2: 3.12728
• Sterimol/B3: 5.75218
• Sterimol/B4: 7.16536
• Sterimol/L: 24.6607

Surface and Volume Properties

• Accessible surface: 780.191
• Positive charged surface: 597.255
• Negative charged surface: 182.936
• Volume: 430.25
• Hydrophobic surface: 577.638
• Hydrophilic surface: 202.553

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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