NCID-ZINC04895969

MMsINC code: MMs02413135

• Type: Neutral
• Formula: C₂₂H₃₀O₄S
• SMILES: S(C)C12C(C3CCC(OC(=O)C)C3(CC1=O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C22H30O4S/c1-13(23)26-19-8-7-16-17-6-5-14-11-15(24)9-10-21(14,3)22(17,27-4)18(25)12-20(16,19)2/h11,16-17,19H,5-10,12H2,1-4H3/t16-,17-,19-,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=155.827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.544 g/mol
• logS: -3.92672
• SlogP: 4.1146
• Reactive groups: 1

Topological Properties

• Globularity: 0.155339
• Sterimol/B1: 2.96092
• Sterimol/B2: 3.1921
• Sterimol/B3: 5.72817
• Sterimol/B4: 5.79338
• Sterimol/L: 16.8957

Surface and Volume Properties

• Accessible surface: 579.307
• Positive charged surface: 355.021
• Negative charged surface: 224.286
• Volume: 370.25
• Hydrophobic surface: 439.473
• Hydrophilic surface: 139.834

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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