ASINEX-ZINC00794983

MMsINC code: MMs00166606

• Type: Neutral
• Formula: C₂₀H₁₈FNO₄S
• SMILES: s1cccc1C1N(CC2OCCC2)C(=O)C(=O)C1C(=O)c1ccc(F)cc1
• InChI: InChI=1/C20H18FNO4S/c21-13-7-5-12(6-8-13)18(23)16-17(15-4-2-10-27-15)22(20(25)19(16)24)11-14-3-1-9-26-14/h2,4-8,10,14,16-17H,1,3,9,11H2/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=72.2249 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: 0.108494
• Sterimol/B1: 2.59552
• Sterimol/B2: 2.93163
• Sterimol/B3: 5.59144
• Sterimol/B4: 9.10951
• Sterimol/L: 16.5889

Surface and Volume Properties

• Accessible surface: 615.6
• Positive charged surface: 328.43
• Negative charged surface: 287.17
• Volume: 341.25
• Hydrophobic surface: 517.696
• Hydrophilic surface: 97.904

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