ASINEX-ZINC00908182

MMsINC code: MMs00215869

• Type: Neutral
• Formula: C₂₃H₂₁N₃O₆S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1occc1
• InChI: InChI=1/C23H21N3O6S/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-/m1/s1

Potential Energy
Epot(MMFF94)=78.3163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.502 g/mol
• logS: -4.03749
• SlogP: 3.0653
• Reactive groups: 1

Topological Properties

• Globularity: 0.198753
• Sterimol/B1: 4.23054
• Sterimol/B2: 4.87082
• Sterimol/B3: 6.50119
• Sterimol/B4: 7.68931
• Sterimol/L: 15.7276

Surface and Volume Properties

• Accessible surface: 715.019
• Positive charged surface: 433.02
• Negative charged surface: 281.999
• Volume: 412.5
• Hydrophobic surface: 525.982
• Hydrophilic surface: 189.037

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: 0