MMsINC Database Search


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MMsINC code: MMs01523384

Type: Neutral
Formula: C₁₇H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1F

InChI:

InChI=1/C17H17FN2O4S/c18-15-6-1-2-7-16(15)19-17(21)13-4-3-5-14(12-13)25(22,23)20-8-10-24-11-9-20/h1-7,12H,8-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6414 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -3.85489	SlogP: 2.0989	Reactive groups: 0

Topological Properties
Globularity: 0.0337818	Sterimol/B1: 2.74923	Sterimol/B2: 2.98704	Sterimol/B3: 4.39844
Sterimol/B4: 7.67871	Sterimol/L: 17.3729

Surface and Volume Properties
Accessible surface: 580.481	Positive charged surface: 341.88	Negative charged surface: 238.601	Volume: 312.875
Hydrophobic surface: 477.812	Hydrophilic surface: 102.669

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.