NCID-ZINC04803246

MMsINC code: MMs02407937

• 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)=126.027 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: 0.112313
• Sterimol/B1: 3.04991
• Sterimol/B2: 3.59843
• Sterimol/B3: 5.03301
• Sterimol/B4: 8.05116
• Sterimol/L: 15.2444

Surface and Volume Properties

• Accessible surface: 605.647
• Positive charged surface: 393.779
• Negative charged surface: 211.868
• Volume: 333.125
• Hydrophobic surface: 274.372
• Hydrophilic surface: 331.275

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