CHEMBLOCK-ZINC04576429

MMsINC code: MMs00558208

• Type: Ionized
• Formula: C₂₁H₁₉FNO₅S-
• SMILES: s1cccc1C(=O)C1C(N(CCCCCC(=O)[O-])C(=O)C1=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/h3-4,6-9,12,17-18H,1-2,5,10-11H2,(H,24,25)/p-1/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=36.4015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.449 g/mol
• logS: -4.60611
• SlogP: 2.2445
• Reactive groups: 0

Topological Properties

• Globularity: 0.200954
• Sterimol/B1: 2.45747
• Sterimol/B2: 4.4534
• Sterimol/B3: 6.06373
• Sterimol/B4: 10.2511
• Sterimol/L: 16.9717

Surface and Volume Properties

• Accessible surface: 661.505
• Positive charged surface: 320.607
• Negative charged surface: 340.898
• Volume: 370.125
• Hydrophobic surface: 459.492
• Hydrophilic surface: 202.013

Pharmacophoric Properties

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