PUBCHEM-ZINC01539904

MMsINC code: MMs02814004

• Type: Neutral
• Formula: C₁₇H₂₆O₆S
• SMILES: S(O)(=O)(=O)C(CC(=O)CCc1cc(OC)c(O)cc1)CCCCC
• InChI: InChI=1/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=61.861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.455 g/mol
• logS: -3.29872
• SlogP: 2.56357
• Reactive groups: 1

Topological Properties

• Globularity: 0.0325542
• Sterimol/B1: 2.22213
• Sterimol/B2: 4.32816
• Sterimol/B3: 4.36647
• Sterimol/B4: 5.09924
• Sterimol/L: 20.6672

Surface and Volume Properties

• Accessible surface: 640.675
• Positive charged surface: 449.607
• Negative charged surface: 191.068
• Volume: 334.125
• Hydrophobic surface: 450.765
• Hydrophilic surface: 189.91

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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