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MMsINC code: MMs01035628

Type: Neutral
Formula: C₂₀H₁₅F₂NO₄S

SMILES:

s1c(cc(NC(=O)c2c(F)cccc2F)c1C(O)=O)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H15F2NO4S/c1-2-27-12-8-6-11(7-9-12)16-10-15(18(28-16)20(25)26)23-19(24)17-13(21)4-3-5-14(17)22/h3-10H,2H2,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4163 kcal/mol

Physical Properties
Molecular Weight: 403.405 g/mol	logS: -6.49367	SlogP: 5.0425	Reactive groups: 0

Topological Properties
Globularity: 0.0308237	Sterimol/B1: 2.7348	Sterimol/B2: 3.84236	Sterimol/B3: 3.90213
Sterimol/B4: 8.80004	Sterimol/L: 18.7557

Surface and Volume Properties
Accessible surface: 649.536	Positive charged surface: 320.235	Negative charged surface: 329.301	Volume: 342.25
Hydrophobic surface: 500.661	Hydrophilic surface: 148.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01035629
CHEMDIV-ZINC06808148