PUBCHEM-ZINC03925017

MMsINC code: MMs03084710

• Type: Neutral
• Formula: C₂₈H₄₀O₆S
• SMILES: S(C(=O)CC)CC(=O)C1(OC(=O)CCC)CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
• InChI: InChI=1/C28H40O6S/c1-5-7-23(32)34-28(22(31)16-35-24(33)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=181.752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.688 g/mol
• logS: -6.06069
• SlogP: 4.8101
• Reactive groups: 1

Topological Properties

• Globularity: 0.143421
• Sterimol/B1: 2.19525
• Sterimol/B2: 3.29234
• Sterimol/B3: 6.39553
• Sterimol/B4: 10.8276
• Sterimol/L: 18.6539

Surface and Volume Properties

• Accessible surface: 772.372
• Positive charged surface: 513.196
• Negative charged surface: 259.176
• Volume: 481.625
• Hydrophobic surface: 548.585
• Hydrophilic surface: 223.787

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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