PUBCHEM-ZINC06032264

MMsINC code: MMs03504964

• Type: Neutral
• Formula: C₁₉H₂₆O₅S
• SMILES: S(OC1CC2C3CCCC3(CCC2c2c1cc(OC)cc2)C)(O)(=O)=O
• InChI: InChI=1/C19H26O5S/c1-19-8-3-4-17(19)15-11-18(24-25(20,21)22)16-10-12(23-2)5-6-13(16)14(15)7-9-19/h5-6,10,14-15,17-18H,3-4,7-9,11H2,1-2H3,(H,20,21,22)/t14-,15-,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=85.3428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.478 g/mol
• logS: -6.50247
• SlogP: 3.7892
• Reactive groups: 0

Topological Properties

• Globularity: 0.101442
• Sterimol/B1: 3.22439
• Sterimol/B2: 3.47645
• Sterimol/B3: 3.96328
• Sterimol/B4: 7.25874
• Sterimol/L: 15.1318

Surface and Volume Properties

• Accessible surface: 553.078
• Positive charged surface: 365.081
• Negative charged surface: 187.997
• Volume: 330.75
• Hydrophobic surface: 413.133
• Hydrophilic surface: 139.945

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1