ASINEX-ZINC00908208

MMsINC code: MMs00215896

• Type: Neutral
• Formula: C₂₃H₂₁N₃O₅S₂
• SMILES: s1cccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
• InChI: InChI=1/C23H21N3O5S2/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,20,28H,14H2,1-2H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=89.8848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.569 g/mol
• logS: -4.09259
• SlogP: 3.5338
• Reactive groups: 1

Topological Properties

• Globularity: 0.0885357
• Sterimol/B1: 2.78523
• Sterimol/B2: 3.8111
• Sterimol/B3: 6.18864
• Sterimol/B4: 6.9002
• Sterimol/L: 19.324

Surface and Volume Properties

• Accessible surface: 684.79
• Positive charged surface: 430.7
• Negative charged surface: 254.09
• Volume: 418.625
• Hydrophobic surface: 499.668
• Hydrophilic surface: 185.122

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