ANALYTICONDISCOVERY-ZINC04277907

MMsINC code: MMs00035450

• Type: Neutral
• Formula: C₂₂H₃₁FN₄O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)c1cc(F)ccc1)C
• InChI: InChI=1/C22H31FN4O5S/c1-33(31,32)27-11-10-26(22(30)16-8-5-9-17(23)13-16)14-19(27)21(29)25-18(20(24)28)12-15-6-3-2-4-7-15/h5,8-9,13,15,18-19H,2-4,6-7,10-12,14H2,1H3,(H2,24,28)(H,25,29)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=114.83 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.577 g/mol
• logS: -5.20705
• SlogP: 0.8522
• Reactive groups: 0

Topological Properties

• Globularity: 0.20521
• Sterimol/B1: 2.31059
• Sterimol/B2: 4.29771
• Sterimol/B3: 4.80423
• Sterimol/B4: 11.2259
• Sterimol/L: 14.4617

Surface and Volume Properties

• Accessible surface: 673.036
• Positive charged surface: 420.627
• Negative charged surface: 252.409
• Volume: 429.25
• Hydrophobic surface: 492.387
• Hydrophilic surface: 180.649

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: 0
• Oprea's lead like rule: 0