PUBCHEM-ZINC06067962

MMsINC code: MMs03520926

• Type: Neutral
• Formula: C₂₄H₃₀O₃S
• SMILES: S(C)C1C2C3C4C(C4)C4(OC(=O)CC4)C3(CCC2C2(C(C1)=CC(=O)C=C2)C)C
• InChI: InChI=1/C24H30O3S/c1-22-7-4-14(25)10-13(22)11-18(28-3)20-16(22)5-8-23(2)21(20)15-12-17(15)24(23)9-6-19(26)27-24/h4,7,10,15-18,20-21H,5-6,8-9,11-12H2,1-3H3/t15-,16-,17+,18+,20-,21-,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=161.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.567 g/mol
• logS: -5.36548
• SlogP: 4.5675
• Reactive groups: 1

Topological Properties

• Globularity: 0.175258
• Sterimol/B1: 2.20216
• Sterimol/B2: 3.44315
• Sterimol/B3: 5.30155
• Sterimol/B4: 7.02889
• Sterimol/L: 16.0614

Surface and Volume Properties

• Accessible surface: 587.289
• Positive charged surface: 355.259
• Negative charged surface: 232.03
• Volume: 383.25
• Hydrophobic surface: 410.33
• Hydrophilic surface: 176.959

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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