PUBCHEM-ZINC06500180

MMsINC code: MMs03769652

• Type: Neutral
• Formula: C₂₀H₃₂O₅S
• SMILES: S(OCC1CCC2C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C)(O)(=O)=O
• InChI: InChI=1/C20H32O5S/c1-19-9-7-15(21)11-13(19)3-5-16-17-6-4-14(12-25-26(22,23)24)20(17,2)10-8-18(16)19/h11,14-18,21H,3-10,12H2,1-2H3,(H,22,23,24)/t14-,15+,16+,17+,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=87.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.537 g/mol
• logS: -6.05781
• SlogP: 3.18
• Reactive groups: 0

Topological Properties

• Globularity: 0.0840537
• Sterimol/B1: 2.55605
• Sterimol/B2: 3.7795
• Sterimol/B3: 4.77799
• Sterimol/B4: 5.03004
• Sterimol/L: 18.0309

Surface and Volume Properties

• Accessible surface: 582.188
• Positive charged surface: 381.958
• Negative charged surface: 200.229
• Volume: 355.75
• Hydrophobic surface: 359.713
• Hydrophilic surface: 222.475

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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