CHEMDIV-ZINC05058519

MMsINC code: MMs00985711

• Type: Neutral
• Formula: C₂₁H₂₇FN₂O₄S
• SMILES: S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1F)CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C21H27FN2O4S/c1-13-7-6-10-18(14(13)2)23-20(25)12-29(26,27)11-19-15(3)28-21(24-19)16-8-4-5-9-17(16)22/h4-5,8-9,13-14,18H,6-7,10-12H2,1-3H3,(H,23,25)/t13-,14+,18+/m1/s1

Potential Energy
Epot(MMFF94)=59.1167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.521 g/mol
• logS: -6.09179
• SlogP: 3.91122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276521
• Sterimol/B1: 2.24852
• Sterimol/B2: 2.68634
• Sterimol/B3: 4.22126
• Sterimol/B4: 8.33753
• Sterimol/L: 21.4823

Surface and Volume Properties

• Accessible surface: 706.451
• Positive charged surface: 442.92
• Negative charged surface: 263.531
• Volume: 387
• Hydrophobic surface: 567.027
• Hydrophilic surface: 139.424

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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