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MMsINC code: MMs01035631

Type: Ionized
Formula: C₂₀H₁₅FNO₄S-

SMILES:

s1c(cc(NC(=O)c2cc(F)ccc2)c1C(=O)[O-])-c1ccc(OCC)cc1

InChI:

InChI=1/C20H16FNO4S/c1-2-26-15-8-6-12(7-9-15)17-11-16(18(27-17)20(24)25)22-19(23)13-4-3-5-14(21)10-13/h3-11H,2H2,1H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4711 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -6.45914	SlogP: 3.5687	Reactive groups: 0

Topological Properties
Globularity: 0.0191517	Sterimol/B1: 2.84532	Sterimol/B2: 3.15367	Sterimol/B3: 3.46673
Sterimol/B4: 7.79414	Sterimol/L: 20.2659

Surface and Volume Properties
Accessible surface: 637.307	Positive charged surface: 317.296	Negative charged surface: 320.012	Volume: 338.875
Hydrophobic surface: 498.262	Hydrophilic surface: 139.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01035630
CHEMDIV-ZINC06808149