NCID-ZINC05882766

MMsINC code: MMs02509080

• Type: Ionized
• Formula: C₁₅H₂₃O₁₁S-
• SMILES: S(=O)(=O)([O-])CC1OC(OCCC)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C15H24O11S/c1-5-6-22-15-14(25-10(4)18)13(24-9(3)17)12(23-8(2)16)11(26-15)7-27(19,20)21/h11-15H,5-7H2,1-4H3,(H,19,20,21)/p-1/t11-,12+,13+,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=28.8018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.404 g/mol
• logS: -1.77303
• SlogP: -0.5218
• Reactive groups: 0

Topological Properties

• Globularity: 0.19475
• Sterimol/B1: 3.68418
• Sterimol/B2: 4.90021
• Sterimol/B3: 6.48084
• Sterimol/B4: 7.55209
• Sterimol/L: 14.6685

Surface and Volume Properties

• Accessible surface: 636.571
• Positive charged surface: 359.947
• Negative charged surface: 276.624
• Volume: 345.5
• Hydrophobic surface: 420.604
• Hydrophilic surface: 215.967

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 3
• 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: 1