ASINEX-ZINC00908092

MMsINC code: MMs00215812

• Type: Neutral
• Formula: C₂₅H₂₃N₃O₅S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccccc1
• InChI: InChI=1/C25H23N3O5S/c1-27(2)34(32,33)20-12-10-19(11-13-20)23(29)21-22(18-8-4-3-5-9-18)28(25(31)24(21)30)16-17-7-6-14-26-15-17/h3-15,22,30H,16H2,1-2H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=90.8411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.541 g/mol
• logS: -4.28592
• SlogP: 3.4723
• Reactive groups: 1

Topological Properties

• Globularity: 0.216309
• Sterimol/B1: 3.27909
• Sterimol/B2: 5.60392
• Sterimol/B3: 7.25513
• Sterimol/B4: 7.74182
• Sterimol/L: 15.469

Surface and Volume Properties

• Accessible surface: 728.172
• Positive charged surface: 450.284
• Negative charged surface: 277.888
• Volume: 433.5
• Hydrophobic surface: 550.827
• Hydrophilic surface: 177.345

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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