ASINEX-ZINC00628542

MMsINC code: MMs00143073

• Type: Ionized
• Formula: C₂₃H₁₈N₃O₅S-
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1c2c3c(ccc2)C(=O)N(c3cc1)C
• InChI: InChI=1/C23H19N3O5S/c1-26-19-9-10-20(15-6-4-7-16(21(15)19)22(26)27)32(30,31)25-18(23(28)29)11-13-12-24-17-8-3-2-5-14(13)17/h2-10,12,18,24-25H,11H2,1H3,(H,28,29)/p-1/t18-/m0/s1

Potential Energy
Epot(MMFF94)=70.2816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.479 g/mol
• logS: -5.6948
• SlogP: 1.55057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0931933
• Sterimol/B1: 2.40468
• Sterimol/B2: 2.92972
• Sterimol/B3: 5.50186
• Sterimol/B4: 7.88438
• Sterimol/L: 17.2307

Surface and Volume Properties

• Accessible surface: 645.319
• Positive charged surface: 350.84
• Negative charged surface: 286.178
• Volume: 388.5
• Hydrophobic surface: 443.036
• Hydrophilic surface: 202.283

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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