NCID-ZINC04720698

MMsINC code: MMs02396573

• Type: Neutral
• Formula: C₂₈H₃₆O₅S
• SMILES: S(OC1CC2C(C3CCC(C(=O)C)C13C)CCC1=CC(=O)CCC12C)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-26-16-25-22(24-12-11-23(18(2)29)28(24,26)4)10-7-19-15-20(30)13-14-27(19,25)3/h5-6,8-9,15,22-26H,7,10-14,16H2,1-4H3/t22-,23+,24-,25-,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=174.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.657 g/mol
• logS: -6.91009
• SlogP: 5.41592
• Reactive groups: 1

Topological Properties

• Globularity: 0.127353
• Sterimol/B1: 3.9511
• Sterimol/B2: 4.31064
• Sterimol/B3: 4.54976
• Sterimol/B4: 6.26966
• Sterimol/L: 17.6291

Surface and Volume Properties

• Accessible surface: 659.13
• Positive charged surface: 387.47
• Negative charged surface: 271.66
• Volume: 454.75
• Hydrophobic surface: 505.639
• Hydrophilic surface: 153.491

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0