NCID-ZINC01712435

MMsINC code: MMs02339138

• Type: Neutral
• Formula: C₂₈H₃₆O₅S
• SMILES: S(OC1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C28H36O5S/c1-17-5-8-21(9-6-17)34(31,32)33-25-16-28(4)23(18(2)29)11-12-24(28)22-10-7-19-15-20(30)13-14-27(19,3)26(22)25/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)=180.571 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: 0.158745
• Sterimol/B1: 3.51175
• Sterimol/B2: 3.61674
• Sterimol/B3: 5.04406
• Sterimol/B4: 8.00903
• Sterimol/L: 15.2669

Surface and Volume Properties

• Accessible surface: 641.373
• Positive charged surface: 395.003
• Negative charged surface: 246.37
• Volume: 453.25
• Hydrophobic surface: 506.727
• Hydrophilic surface: 134.646

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