NCID-ZINC04726686

MMsINC code: MMs02398607

• Type: Neutral
• Formula: C₂₂H₃₂O₃S
• SMILES: S(C(=O)CC)C1C2C3CCC(O)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
• InChI: InChI=1/C22H32O3S/c1-4-19(25)26-17-12-13-11-14(23)7-9-21(13,2)16-8-10-22(3)15(20(16)17)5-6-18(22)24/h11,15-18,20,24H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=225.974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.561 g/mol
• logS: -4.59682
• SlogP: 4.5275
• Reactive groups: 1

Topological Properties

• Globularity: 0.185517
• Sterimol/B1: 3.7129
• Sterimol/B2: 4.35979
• Sterimol/B3: 5.5376
• Sterimol/B4: 7.65599
• Sterimol/L: 14.0644

Surface and Volume Properties

• Accessible surface: 578.684
• Positive charged surface: 401.923
• Negative charged surface: 176.76
• Volume: 367.5
• Hydrophobic surface: 424.186
• Hydrophilic surface: 154.498

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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