ANALYTICONDISCOVERY-ZINC04200813

MMsINC code: MMs00029562

• Type: Neutral
• Formula: C₁₉H₂₄FN₃O₇S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(NC(=O)c2cc(F)ccc2)C=1)C(=O)N)C
• InChI: InChI=1/C19H24FN3O7S/c1-31(29,30)6-5-13(17(21)26)22-19(28)11-8-14(16(25)15(24)9-11)23-18(27)10-3-2-4-12(20)7-10/h2-4,7-8,13-16,24-25H,5-6,9H2,1H3,(H2,21,26)(H,22,28)(H,23,27)/t13-,14+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=75.7495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.479 g/mol
• logS: -2.73115
• SlogP: -1.6192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719448
• Sterimol/B1: 3.33513
• Sterimol/B2: 3.83699
• Sterimol/B3: 5.06167
• Sterimol/B4: 8.03264
• Sterimol/L: 19.3354

Surface and Volume Properties

• Accessible surface: 710.781
• Positive charged surface: 390.107
• Negative charged surface: 320.674
• Volume: 385.375
• Hydrophobic surface: 392.674
• Hydrophilic surface: 318.107

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0