MMsINC Database Search


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MMsINC code: MMs02602060

Type: Neutral
Formula: C₁₆H₁₆FNO₄S

SMILES:

S(=O)(=O)(Cc1ccccc1F)CC(=O)Nc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7941 kcal/mol

Physical Properties
Molecular Weight: 337.371 g/mol	logS: -3.8114	SlogP: 2.6542	Reactive groups: 0

Topological Properties
Globularity: 0.0380227	Sterimol/B1: 3.35318	Sterimol/B2: 3.50025	Sterimol/B3: 4.28289
Sterimol/B4: 4.38075	Sterimol/L: 19.5216

Surface and Volume Properties
Accessible surface: 570.137	Positive charged surface: 341.698	Negative charged surface: 228.439	Volume: 293.625
Hydrophobic surface: 470.907	Hydrophilic surface: 99.23

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

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Ions/Tautomers related molecules: no related molecules available.