ANALYTICONDISCOVERY-ZINC03840584

MMsINC code: MMs00027411

• Type: Neutral
• Formula: C₂₆H₃₄FN₃O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCOCC3)C)C(c2nc1Nc1ccc(F)cc1)C)C
• InChI: InChI=1/C26H34FN3O3S/c1-15(24(32)30-10-12-33-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)29-25(34-20)28-18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16-,19+,21+,23-,26-/m0/s1

Potential Energy
Epot(MMFF94)=159.683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.64 g/mol
• logS: -5.34731
• SlogP: 4.57367
• Reactive groups: 0

Topological Properties

• Globularity: 0.120369
• Sterimol/B1: 1.969
• Sterimol/B2: 2.729
• Sterimol/B3: 6.85084
• Sterimol/B4: 7.6239
• Sterimol/L: 19.5306

Surface and Volume Properties

• Accessible surface: 716.808
• Positive charged surface: 490.995
• Negative charged surface: 225.812
• Volume: 452.625
• Hydrophobic surface: 577.302
• Hydrophilic surface: 139.506

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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