ANALYTICONDISCOVERY-ZINC05415619

MMsINC code: MMs00037330

• Type: Neutral
• Formula: C₂₃H₂₄F₂N₄O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1cc(F)ccc1)c1ccc(F)cc1
• InChI: InChI=1/C23H24F2N4O5S/c24-16-6-8-18(9-7-16)35(33,34)29-12-11-28(23(32)15-3-1-4-17(25)13-15)14-20(29)22(31)27-19-5-2-10-26-21(19)30/h1,3-4,6-9,13,19-20H,2,5,10-12,14H2,(H,26,30)(H,27,31)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=122.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.53 g/mol
• logS: -4.76924
• SlogP: 0.8749
• Reactive groups: 0

Topological Properties

• Globularity: 0.131489
• Sterimol/B1: 3.20086
• Sterimol/B2: 4.75522
• Sterimol/B3: 4.87581
• Sterimol/B4: 7.78442
• Sterimol/L: 15.1277

Surface and Volume Properties

• Accessible surface: 658.461
• Positive charged surface: 396.192
• Negative charged surface: 262.269
• Volume: 426.25
• Hydrophobic surface: 507.036
• Hydrophilic surface: 151.425

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 0