NCID-ZINC01733878

MMsINC code: MMs02356248

• Type: Neutral
• Formula: C₁₇H₁₃NO₈S₂
• SMILES: S(O)(=O)(=O)c1cc(NC(=O)c2ccccc2)c2c(c1)cc(S(O)(=O)=O)cc2O
• InChI: InChI=1/C17H13NO8S2/c19-15-9-13(28(24,25)26)7-11-6-12(27(21,22)23)8-14(16(11)15)18-17(20)10-4-2-1-3-5-10/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26)

Potential Energy
Epot(MMFF94)=70.7419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.422 g/mol
• logS: -4.97094
• SlogP: 1.1597
• Reactive groups: 0

Topological Properties

• Globularity: 0.035738
• Sterimol/B1: 3.06626
• Sterimol/B2: 3.22161
• Sterimol/B3: 4.25615
• Sterimol/B4: 8.59896
• Sterimol/L: 16.3588

Surface and Volume Properties

• Accessible surface: 595.386
• Positive charged surface: 252.206
• Negative charged surface: 334
• Volume: 324.5
• Hydrophobic surface: 300.537
• Hydrophilic surface: 294.849

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1