NCID-ZINC05882764

MMsINC code: MMs02509078

• 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)=32.4396 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: 0.197655
• Sterimol/B1: 3.99254
• Sterimol/B2: 5.51112
• Sterimol/B3: 5.7134
• Sterimol/B4: 8.33999
• Sterimol/L: 14.7152

Surface and Volume Properties

• Accessible surface: 639.845
• Positive charged surface: 367.325
• Negative charged surface: 272.52
• Volume: 343
• Hydrophobic surface: 423.251
• Hydrophilic surface: 216.594

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