IFLAB-ZINC04079191

MMsINC code: MMs02014072

• Type: Neutral
• Formula: C₂₄H₃₀O₂S
• SMILES: s1cccc1\C=C/1\CC2C3C(CCC2(C)C\1=O)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/b15-12+/t17-,19+,20+,21-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=145.502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.568 g/mol
• logS: -5.39913
• SlogP: 5.6342
• Reactive groups: 1

Topological Properties

• Globularity: 0.101831
• Sterimol/B1: 2.81996
• Sterimol/B2: 4.24269
• Sterimol/B3: 4.75947
• Sterimol/B4: 6.37951
• Sterimol/L: 16.4598

Surface and Volume Properties

• Accessible surface: 585.87
• Positive charged surface: 374.836
• Negative charged surface: 211.034
• Volume: 375
• Hydrophobic surface: 482.175
• Hydrophilic surface: 103.695

Pharmacophoric Properties

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