NCID-ZINC01607338

MMsINC code: MMs02259142

• Type: Neutral
• Formula: C₁₇H₁₆N₂O₅S
• SMILES: S(O)(=O)(=O)c1cc-2c(cc1NC(=O)C)Cc1cc(NC(=O)C)ccc1-2
• InChI: InChI=1/C17H16N2O5S/c1-9(20)18-13-3-4-14-11(6-13)5-12-7-16(19-10(2)21)17(8-15(12)14)25(22,23)24/h3-4,6-8H,5H2,1-2H3,(H,18,20)(H,19,21)(H,22,23,24)

Potential Energy
Epot(MMFF94)=84.7984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.39 g/mol
• logS: -4.75111
• SlogP: 1.85557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0182509
• Sterimol/B1: 2.39197
• Sterimol/B2: 3.81328
• Sterimol/B3: 3.87552
• Sterimol/B4: 5.91595
• Sterimol/L: 18.0571

Surface and Volume Properties

• Accessible surface: 585.031
• Positive charged surface: 317.274
• Negative charged surface: 256.272
• Volume: 305.5
• Hydrophobic surface: 380.835
• Hydrophilic surface: 204.196

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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