NCID-ZINC04803248

MMsINC code: MMs02407939

• Type: Neutral
• Formula: C₁₄H₁₉NO₁₀S₂
• SMILES: S(\C(=N/OS(O)(=O)=O)\Cc1ccc(O)cc1)C1OC(CO)C(O)C(O)C1O
• InChI: InChI=1/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11+,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=132.908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.435 g/mol
• logS: -2.15922
• SlogP: -1.96503
• Reactive groups: 0

Topological Properties

• Globularity: 0.133471
• Sterimol/B1: 3.82218
• Sterimol/B2: 4.45797
• Sterimol/B3: 6.01328
• Sterimol/B4: 6.05711
• Sterimol/L: 15.1865

Surface and Volume Properties

• Accessible surface: 606.052
• Positive charged surface: 385.752
• Negative charged surface: 220.3
• Volume: 329.75
• Hydrophobic surface: 268.423
• Hydrophilic surface: 337.629

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0