AURORAFEINCHEMIE-ZINC04024370

MMsINC code: MMs00461059

• Type: Neutral
• Formula: C₂₅H₃₈O₃S
• SMILES: S(C(C)(C)C)CC(=O)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C25H38O3S/c1-22(2,3)29-15-21(27)25(28)13-10-20-18-7-6-16-14-17(26)8-11-23(16,4)19(18)9-12-24(20,25)5/h14,18-20,28H,6-13,15H2,1-5H3/t18-,19-,20+,23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=214.408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.642 g/mol
• logS: -6.76893
• SlogP: 5.3502
• Reactive groups: 1

Topological Properties

• Globularity: 0.0702811
• Sterimol/B1: 2.14665
• Sterimol/B2: 4.22361
• Sterimol/B3: 4.81921
• Sterimol/B4: 5.71397
• Sterimol/L: 19.4755

Surface and Volume Properties

• Accessible surface: 655.841
• Positive charged surface: 441.295
• Negative charged surface: 214.546
• Volume: 417.875
• Hydrophobic surface: 476.476
• Hydrophilic surface: 179.365

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 1