IBS-ZINC01896822

MMsINC code: MMs01780055

• Type: Neutral
• Formula: C₂₄H₂₀N₂O₇S
• SMILES: S(=O)(=O)(N)c1ccc(N2C(C(C(=O)c3ccccc3)C(=O)C2=O)c2cc(OC)c(O)cc2)cc1
• InChI: InChI=1/C24H20N2O7S/c1-33-19-13-15(7-12-18(19)27)21-20(22(28)14-5-3-2-4-6-14)23(29)24(30)26(21)16-8-10-17(11-9-16)34(25,31)32/h2-13,20-21,27H,1H3,(H2,25,31,32)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=102.536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.497 g/mol
• logS: -5.49984
• SlogP: 2.2998
• Reactive groups: 0

Topological Properties

• Globularity: 0.147668
• Sterimol/B1: 2.27256
• Sterimol/B2: 2.44207
• Sterimol/B3: 6.72165
• Sterimol/B4: 9.21504
• Sterimol/L: 18.4577

Surface and Volume Properties

• Accessible surface: 715.308
• Positive charged surface: 385.364
• Negative charged surface: 329.944
• Volume: 411.25
• Hydrophobic surface: 431.652
• Hydrophilic surface: 283.656

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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