AURORAFEINCHEMIE-ZINC04029848

MMsINC code: MMs00463660

• Type: Neutral
• Formula: C₂₃H₃₄O₄S
• SMILES: S(CC(=O)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CCO
• InChI: InChI=1/C23H34O4S/c1-21-8-5-16(25)13-15(21)3-4-17-18(21)6-9-22(2)19(17)7-10-23(22,27)20(26)14-28-12-11-24/h13,17-19,24,27H,3-12,14H2,1-2H3/t17-,18-,19+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=208.704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.587 g/mol
• logS: -5.58476
• SlogP: 3.544
• Reactive groups: 1

Topological Properties

• Globularity: 0.0687836
• Sterimol/B1: 2.18551
• Sterimol/B2: 4.23133
• Sterimol/B3: 4.9689
• Sterimol/B4: 5.73785
• Sterimol/L: 20.3832

Surface and Volume Properties

• Accessible surface: 635.973
• Positive charged surface: 447.353
• Negative charged surface: 188.62
• Volume: 389.375
• Hydrophobic surface: 450.076
• Hydrophilic surface: 185.897

Pharmacophoric Properties

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