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MMsINC code: MMs02544453

Type: Neutral
Formula: C₁₆H₁₆FNO₄S

SMILES:

s1c(cc(NC(OC(C)(C)C)=O)c1C(O)=O)-c1ccc(F)cc1

InChI:

InChI=1/C16H16FNO4S/c1-16(2,3)22-15(21)18-11-8-12(23-13(11)14(19)20)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2148 kcal/mol

Physical Properties
Molecular Weight: 337.371 g/mol	logS: -5.11165	SlogP: 4.5994	Reactive groups: 0

Topological Properties
Globularity: 0.0397306	Sterimol/B1: 2.35667	Sterimol/B2: 3.74472	Sterimol/B3: 4.88546
Sterimol/B4: 8.85105	Sterimol/L: 15.5177

Surface and Volume Properties
Accessible surface: 558.15	Positive charged surface: 294.396	Negative charged surface: 263.753	Volume: 294.5
Hydrophobic surface: 383.973	Hydrophilic surface: 174.177

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02544454
OAKWOOD-ZINC02528634