SIAL-ZINC05273543

MMsINC code: MMs03927022

• Type: Neutral
• Formula: C₁₅H₂₁NO₉S₂
• SMILES: S(\C(=N\OS(O)(=O)=O)\CCc1ccccc1)C1OC(CO)C(O)C(O)C1O
• InChI: InChI=1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12+,13+,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=117.306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.463 g/mol
• logS: -2.40309
• SlogP: -1.28053
• Reactive groups: 0

Topological Properties

• Globularity: 0.250286
• Sterimol/B1: 2.37548
• Sterimol/B2: 4.55611
• Sterimol/B3: 5.41677
• Sterimol/B4: 10.82
• Sterimol/L: 14.2344

Surface and Volume Properties

• Accessible surface: 647.683
• Positive charged surface: 383.887
• Negative charged surface: 263.796
• Volume: 342.25
• Hydrophobic surface: 320.175
• Hydrophilic surface: 327.508

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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