SIAL-ZINC04535841

MMsINC code: MMs03919259

• Type: Neutral
• Formula: C₂₇H₄₄O₄S
• SMILES: S(OC1C\C(=C\C=C/2\C3CCC(C(CCCC(C)C)C)C3(CCC\2)C)\C(CC1)=C)(O)(=O)=O
• InChI: InChI=1/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)/b22-12+,23-13-/t21-,24+,25-,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=135.839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.711 g/mol
• logS: -10.6229
• SlogP: 6.8804
• Reactive groups: 0

Topological Properties

• Globularity: 0.109637
• Sterimol/B1: 3.77655
• Sterimol/B2: 4.02705
• Sterimol/B3: 6.30938
• Sterimol/B4: 7.69263
• Sterimol/L: 19.9984

Surface and Volume Properties

• Accessible surface: 767.827
• Positive charged surface: 507.858
• Negative charged surface: 259.969
• Volume: 470.75
• Hydrophobic surface: 542.444
• Hydrophilic surface: 225.383

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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