CHEMBLOCK-ZINC04576430

MMsINC code: MMs00558213

• Type: Neutral
• Formula: C₂₁H₂₀FNO₅S
• 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)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=45.3556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.457 g/mol
• logS: -4.34566
• SlogP: 3.5792
• Reactive groups: 0

Topological Properties

• Globularity: 0.101624
• Sterimol/B1: 2.84753
• Sterimol/B2: 4.61101
• Sterimol/B3: 4.70836
• Sterimol/B4: 9.49878
• Sterimol/L: 19.0953

Surface and Volume Properties

• Accessible surface: 672.587
• Positive charged surface: 345.951
• Negative charged surface: 326.635
• Volume: 369.375
• Hydrophobic surface: 477.068
• Hydrophilic surface: 195.519

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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