NCID-ZINC05884941

MMsINC code: MMs02509741

• Type: Ionized
• Formula: C₂₇H₄₅O₄S-
• SMILES: S(OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)(=O)(=O)[O-]
• InChI: InChI=1/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23+,24-,25-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=87.8416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.719 g/mol
• logS: -10.8861
• SlogP: 6.8732
• Reactive groups: 0

Topological Properties

• Globularity: 0.171911
• Sterimol/B1: 2.76796
• Sterimol/B2: 3.93935
• Sterimol/B3: 6.15585
• Sterimol/B4: 9.66265
• Sterimol/L: 17.4687

Surface and Volume Properties

• Accessible surface: 743.539
• Positive charged surface: 496.152
• Negative charged surface: 247.387
• Volume: 476
• Hydrophobic surface: 523.372
• Hydrophilic surface: 220.167

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0