PUBCHEM-ZINC06563150

MMsINC code: MMs03797154

• Type: Neutral
• Formula: C₂₂H₃₂O₂S
• SMILES: S(C)C1CC2C3C(CCC2(C)C1C(=O)C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C22H32O2S/c1-13(23)20-19(25-4)12-18-16-6-5-14-11-15(24)7-9-21(14,2)17(16)8-10-22(18,20)3/h11,16-20H,5-10,12H2,1-4H3/t16-,17+,18-,19+,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=142.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.562 g/mol
• logS: -6.17881
• SlogP: 5.065
• Reactive groups: 1

Topological Properties

• Globularity: 0.127776
• Sterimol/B1: 2.22474
• Sterimol/B2: 3.46255
• Sterimol/B3: 4.68665
• Sterimol/B4: 6.98266
• Sterimol/L: 15.0533

Surface and Volume Properties

• Accessible surface: 564.948
• Positive charged surface: 369.99
• Negative charged surface: 194.958
• Volume: 361.25
• Hydrophobic surface: 450.565
• Hydrophilic surface: 114.383

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1