NCID-ZINC04723140

MMsINC code: MMs02398129

• Type: Neutral
• Formula: C₂₄H₃₆O₄S
• SMILES: S(C(=O)C)CCC(=O)C1(O)CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C24H36O4S/c1-15(25)29-13-9-21(27)24(28)12-8-20-18-5-4-16-14-17(26)6-10-22(16,2)19(18)7-11-23(20,24)3/h4,17-20,26,28H,5-14H2,1-3H3/t17-,18+,19-,20-,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=134.012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.614 g/mol
• logS: -5.21655
• SlogP: 4.2801
• Reactive groups: 1

Topological Properties

• Globularity: 0.0673897
• Sterimol/B1: 2.47634
• Sterimol/B2: 3.06816
• Sterimol/B3: 4.16888
• Sterimol/B4: 8.09924
• Sterimol/L: 19.974

Surface and Volume Properties

• Accessible surface: 655.101
• Positive charged surface: 441.153
• Negative charged surface: 213.948
• Volume: 410.625
• Hydrophobic surface: 447.565
• Hydrophilic surface: 207.536

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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