IBS-ZINC04888973

MMsINC code: MMs01905040

• Type: Neutral
• Formula: C₂₀H₁₈FNO₄S
• SMILES: s1cccc1C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1cc(F)ccc1
• InChI: InChI=1/C20H18FNO4S/c21-13-5-1-4-12(10-13)17-16(18(23)15-7-3-9-27-15)19(24)20(25)22(17)11-14-6-2-8-26-14/h1,3-5,7,9-10,14,16-17H,2,6,8,11H2/t14-,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=67.0459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.431 g/mol
• logS: -4.55761
• SlogP: 3.1132
• Reactive groups: 0

Topological Properties

• Globularity: 0.1406
• Sterimol/B1: 2.45452
• Sterimol/B2: 3.35537
• Sterimol/B3: 6.02798
• Sterimol/B4: 8.55401
• Sterimol/L: 16.01

Surface and Volume Properties

• Accessible surface: 615.789
• Positive charged surface: 324.982
• Negative charged surface: 290.807
• Volume: 340.25
• Hydrophobic surface: 519.108
• Hydrophilic surface: 96.681

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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