PUBCHEM-ZINC06158980

MMsINC code: MMs03570063

• Type: Neutral
• Formula: C₂₃H₃₂O₄S
• SMILES: S(C(=O)C)C1C2C3C(CCC2C2(C(C1)=CC(=O)CC2)C)(C)C(CC3O)C(=O)C
• InChI: InChI=1/C23H32O4S/c1-12(24)17-11-18(27)21-20-16(6-8-23(17,21)4)22(3)7-5-15(26)9-14(22)10-19(20)28-13(2)25/h9,16-21,27H,5-8,10-11H2,1-4H3/t16-,17+,18-,19-,20-,21+,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=163.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.571 g/mol
• logS: -4.91537
• SlogP: 3.9525
• Reactive groups: 1

Topological Properties

• Globularity: 0.159136
• Sterimol/B1: 3.33501
• Sterimol/B2: 3.35144
• Sterimol/B3: 4.66336
• Sterimol/B4: 9.05196
• Sterimol/L: 14.8421

Surface and Volume Properties

• Accessible surface: 599.672
• Positive charged surface: 385.763
• Negative charged surface: 213.909
• Volume: 384.125
• Hydrophobic surface: 439.885
• Hydrophilic surface: 159.787

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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