NCID-ZINC04803254

MMsINC code: MMs02407945

• 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)=123.509 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: 0.127441
• Sterimol/B1: 3.79141
• Sterimol/B2: 4.30354
• Sterimol/B3: 5.97339
• Sterimol/B4: 6.10983
• Sterimol/L: 15.1777

Surface and Volume Properties

• Accessible surface: 607.004
• Positive charged surface: 384.439
• Negative charged surface: 222.564
• Volume: 329.25
• Hydrophobic surface: 267.659
• Hydrophilic surface: 339.345

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