PUBCHEM-ZINC05883521

MMsINC code: MMs03427456

• Type: Neutral
• Formula: C₂₃H₃₀O₄S
• SMILES: S(C(=O)C)C1C2C(CCC3C2CCC23OC(=O)CC2)C2(C(C1)=CC(=O)CC2)C
• InChI: InChI=1/C23H30O4S/c1-13(24)28-19-12-14-11-15(25)5-8-22(14,2)18-4-3-17-16(21(18)19)6-9-23(17)10-7-20(26)27-23/h11,16-19,21H,3-10,12H2,1-2H3/t16-,17-,18+,19-,21+,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=134.335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.555 g/mol
• logS: -5.03652
• SlogP: 4.4622
• Reactive groups: 1

Topological Properties

• Globularity: 0.169136
• Sterimol/B1: 2.3897
• Sterimol/B2: 3.41573
• Sterimol/B3: 4.82998
• Sterimol/B4: 9.12809
• Sterimol/L: 14.3415

Surface and Volume Properties

• Accessible surface: 584.039
• Positive charged surface: 363.307
• Negative charged surface: 220.731
• Volume: 377.75
• Hydrophobic surface: 437.152
• Hydrophilic surface: 146.887

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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