MMsINC Database Search


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MMsINC code: MMs00106598

Type: Neutral
Formula: C₁₆H₁₆FNO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H16FNO4S/c1-11-2-8-14(9-3-11)23(21,22)18-15(10-16(19)20)12-4-6-13(17)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8813 kcal/mol

Physical Properties
Molecular Weight: 337.371 g/mol	logS: -3.63742	SlogP: 2.72392	Reactive groups: 0

Topological Properties
Globularity: 0.150549	Sterimol/B1: 2.78195	Sterimol/B2: 3.07991	Sterimol/B3: 5.85756
Sterimol/B4: 6.25471	Sterimol/L: 15.3337

Surface and Volume Properties
Accessible surface: 536.791	Positive charged surface: 288.629	Negative charged surface: 248.162	Volume: 292.875
Hydrophobic surface: 398.057	Hydrophilic surface: 138.734

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00106599
ASINEX-ZINC00278458