CHEMBLOCK-ZINC04576430

MMsINC code: MMs00558222

• Type: Ionized
• Formula: C₂₁H₁₉FNO₅S-
• SMILES: s1cccc1/C(/O)=C\1/C(N(CCCCCC(=O)[O-])C(=O)C/1=O)c1ccccc1F
• InChI: InChI=1/C21H20FNO5S/c22-14-8-4-3-7-13(14)18-17(19(26)15-9-6-12-29-15)20(27)21(28)23(18)11-5-1-2-10-16(24)25/h3-4,6-9,12,18,26H,1-2,5,10-11H2,(H,24,25)/p-1/b19-17-/t18-/m0/s1

Potential Energy
Epot(MMFF94)=47.2021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.449 g/mol
• logS: -4.70777
• SlogP: 2.7147
• Reactive groups: 1

Topological Properties

• Globularity: 0.225513
• Sterimol/B1: 2.37724
• Sterimol/B2: 4.49327
• Sterimol/B3: 6.31292
• Sterimol/B4: 8.47282
• Sterimol/L: 16.4721

Surface and Volume Properties

• Accessible surface: 638.427
• Positive charged surface: 335.517
• Negative charged surface: 302.91
• Volume: 367.875
• Hydrophobic surface: 423.796
• Hydrophilic surface: 214.631

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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