ASINEX-ZINC00908192

MMsINC code: MMs00215881

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₆S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1oc(cc1)C
• InChI: InChI=1/C24H23N3O6S/c1-15-6-11-19(33-15)21-20(23(29)24(30)27(21)14-16-5-4-12-25-13-16)22(28)17-7-9-18(10-8-17)34(31,32)26(2)3/h4-13,20-21H,14H2,1-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=72.6383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.529 g/mol
• logS: -4.24922
• SlogP: 2.74692
• Reactive groups: 0

Topological Properties

• Globularity: 0.0897073
• Sterimol/B1: 2.24666
• Sterimol/B2: 4.22488
• Sterimol/B3: 4.54504
• Sterimol/B4: 11.2353
• Sterimol/L: 17.7167

Surface and Volume Properties

• Accessible surface: 745.66
• Positive charged surface: 451.818
• Negative charged surface: 293.842
• Volume: 433.375
• Hydrophobic surface: 567.31
• Hydrophilic surface: 178.35

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• 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