MMsINC Database Search


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MMsINC code: MMs01448904

Type: Neutral
Formula: C₁₆H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)NC(CC)CC

InChI:

InChI=1/C16H23FN2O4S/c1-3-13(4-2)18-16(20)12-5-6-14(17)15(11-12)24(21,22)19-7-9-23-10-8-19/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2428 kcal/mol

Physical Properties
Molecular Weight: 358.434 g/mol	logS: -3.08899	SlogP: 1.765	Reactive groups: 0

Topological Properties
Globularity: 0.050762	Sterimol/B1: 3.11038	Sterimol/B2: 3.24385	Sterimol/B3: 4.10837
Sterimol/B4: 6.64229	Sterimol/L: 16.6119

Surface and Volume Properties
Accessible surface: 585.001	Positive charged surface: 393.721	Negative charged surface: 191.28	Volume: 321.5
Hydrophobic surface: 455.858	Hydrophilic surface: 129.143

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.