PUBCHEM-ZINC06424837

MMsINC code: MMs03724463

• Type: Neutral
• Formula: C₂₈H₄₉OS+
• SMILES: [S+](C(C)C)(CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC
• InChI: InChI=1/C28H49OS/c1-7-30(19(2)3)17-14-20(4)24-10-11-25-23-9-8-21-18-22(29)12-15-27(21,5)26(23)13-16-28(24,25)6/h8,19-20,22-26,29H,7,9-18H2,1-6H3/q+1/t20-,22+,23+,24-,25+,26+,27+,28-,30-/m1/s1

Potential Energy
Epot(MMFF94)=148.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.765 g/mol
• logS: -8.85164
• SlogP: 6.9991
• Reactive groups: 0

Topological Properties

• Globularity: 0.0621314
• Sterimol/B1: 2.20626
• Sterimol/B2: 2.89841
• Sterimol/B3: 5.52553
• Sterimol/B4: 6.52989
• Sterimol/L: 21.5132

Surface and Volume Properties

• Accessible surface: 708.297
• Positive charged surface: 526.918
• Negative charged surface: 181.379
• Volume: 474.875
• Hydrophobic surface: 539.143
• Hydrophilic surface: 169.154

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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: 1