ANALYTICONDISCOVERY-ZINC05414582

MMsINC code: MMs00036977

• Type: Neutral
• Formula: C₂₃H₂₄F₂N₄O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)c1cc(F)ccc1)C(=O)NC1CCCNC1=O)c1ccc(F)cc1
• InChI: InChI=1/C23H24F2N4O5S/c24-16-6-8-18(9-7-16)35(33,34)28-11-12-29(23(32)15-3-1-4-17(25)13-15)20(14-28)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)=176.661 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: 0.103411
• Sterimol/B1: 2.79613
• Sterimol/B2: 2.83687
• Sterimol/B3: 5.45944
• Sterimol/B4: 12.3268
• Sterimol/L: 15.7831

Surface and Volume Properties

• Accessible surface: 739.476
• Positive charged surface: 428.01
• Negative charged surface: 311.466
• Volume: 426.25
• Hydrophobic surface: 589.735
• Hydrophilic surface: 149.741

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