PUBCHEM-ZINC06067542

MMsINC code: MMs03520490

• Type: Neutral
• Formula: C₂₃H₃₂O₄S
• SMILES: S(C)C1C2C3CCC4(OC(=O)CC4)C3(CCC2C2(C(=CC(=O)CC2)C1O)C)C
• InChI: InChI=1/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=159.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.571 g/mol
• logS: -4.44571
• SlogP: 3.9064
• Reactive groups: 1

Topological Properties

• Globularity: 0.214122
• Sterimol/B1: 2.88837
• Sterimol/B2: 3.28685
• Sterimol/B3: 5.35942
• Sterimol/B4: 7.81028
• Sterimol/L: 14.1343

Surface and Volume Properties

• Accessible surface: 573.314
• Positive charged surface: 362.107
• Negative charged surface: 211.207
• Volume: 381
• Hydrophobic surface: 398.446
• Hydrophilic surface: 174.868

Pharmacophoric Properties

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