PUBCHEM-ZINC06067529

MMsINC code: MMs03520481

• Type: Neutral
• Formula: C₂₃H₃₂O₄S
• SMILES: S(=O)(C)C1C2C3CCC4(OC(=O)CC4)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
• InChI: InChI=1/C23H32O4S/c1-21-8-4-15(24)12-14(21)13-18(28(3)26)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)27-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22+,23+,28+/m0/s1

Potential Energy
Epot(MMFF94)=169.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.571 g/mol
• logS: -4.11239
• SlogP: 3.9511
• Reactive groups: 1

Topological Properties

• Globularity: 0.190874
• Sterimol/B1: 2.61732
• Sterimol/B2: 2.96212
• Sterimol/B3: 5.3832
• Sterimol/B4: 7.85906
• Sterimol/L: 14.4257

Surface and Volume Properties

• Accessible surface: 567.902
• Positive charged surface: 360.419
• Negative charged surface: 207.483
• Volume: 379.75
• Hydrophobic surface: 436.948
• Hydrophilic surface: 130.954

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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