IBS-ZINC02083381

MMsINC code: MMs01781777

• Type: Neutral
• Formula: C₂₄H₃₂O₄S
• SMILES: S(C(=O)C)C1C2C3CCC4(OC(=O)CC4)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
• InChI: InChI=1/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18+,19-,21+,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=180.313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.582 g/mol
• logS: -5.23829
• SlogP: 4.8523
• Reactive groups: 1

Topological Properties

• Globularity: 0.12689
• Sterimol/B1: 2.11608
• Sterimol/B2: 3.92076
• Sterimol/B3: 4.075
• Sterimol/B4: 10.6402
• Sterimol/L: 15.45

Surface and Volume Properties

• Accessible surface: 608.311
• Positive charged surface: 380.377
• Negative charged surface: 227.934
• Volume: 392.5
• Hydrophobic surface: 437.617
• Hydrophilic surface: 170.694

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: 0