PUBCHEM-ZINC04217338

MMsINC code: MMs03102412

• Type: Neutral
• Formula: C₂₆H₃₄O₅S
• SMILES: S(C(C(O)C(O)=O)c1ccccc1CCCCCCCCc1ccccc1)CCC(O)=O
• InChI: InChI=1/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=100.266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.619 g/mol
• logS: -7.604
• SlogP: 5.60234
• Reactive groups: 0

Topological Properties

• Globularity: 0.0418686
• Sterimol/B1: 3.24629
• Sterimol/B2: 5.2646
• Sterimol/B3: 6.149
• Sterimol/B4: 8.52032
• Sterimol/L: 21.5493

Surface and Volume Properties

• Accessible surface: 805.463
• Positive charged surface: 512.416
• Negative charged surface: 293.047
• Volume: 457.5
• Hydrophobic surface: 586.796
• Hydrophilic surface: 218.667

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: 1
• Oprea's lead like rule: 0