ASINEX-ZINC00846440

MMsINC code: MMs00190264

• Type: Neutral
• Formula: C₂₄H₁₆N₂O₄S
• SMILES: s1c2c(nc1N1C(C(C(=O)c3ccccc3)C(=O)C1=O)c1ccc(O)cc1)cccc2
• InChI: InChI=1/C24H16N2O4S/c27-16-12-10-14(11-13-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)26(20)24-25-17-8-4-5-9-18(17)31-24/h1-13,19-20,27H/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=90.5114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.468 g/mol
• logS: -6.5097
• SlogP: 4.2535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0927391
• Sterimol/B1: 3.65428
• Sterimol/B2: 3.72352
• Sterimol/B3: 3.94802
• Sterimol/B4: 7.85544
• Sterimol/L: 18.5401

Surface and Volume Properties

• Accessible surface: 666.313
• Positive charged surface: 333.648
• Negative charged surface: 332.665
• Volume: 380.625
• Hydrophobic surface: 494.89
• Hydrophilic surface: 171.423

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 1