NCID-ZINC04804062

MMsINC code: MMs02408372

• Type: Neutral
• Formula: C₂₃H₃₄O₅S₂
• SMILES: S(CC(O)=O)C1(SCC(O)=O)CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C23H34O5S2/c1-21-8-5-15(24)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,29-12-19(25)26)30-13-20(27)28/h3,15-18,24H,4-13H2,1-2H3,(H,25,26)(H,27,28)/t15-,16+,17-,18-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=155.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.652 g/mol
• logS: -5.85067
• SlogP: 4.642
• Reactive groups: 0

Topological Properties

• Globularity: 0.127678
• Sterimol/B1: 3.39742
• Sterimol/B2: 4.67729
• Sterimol/B3: 5.57137
• Sterimol/B4: 6.23324
• Sterimol/L: 17.8673

Surface and Volume Properties

• Accessible surface: 649.575
• Positive charged surface: 423.778
• Negative charged surface: 225.796
• Volume: 417.75
• Hydrophobic surface: 337.257
• Hydrophilic surface: 312.318

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0