MMsINC Database Search


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MMsINC code: MMs01487754

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H21FN2O4S/c1-2-14-5-3-4-6-17(14)21-19(23)15-7-8-16(20)18(13-15)27(24,25)22-9-11-26-12-10-22/h3-8,13H,2,9-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5179 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.53058	SlogP: 2.66127	Reactive groups: 0

Topological Properties
Globularity: 0.0333315	Sterimol/B1: 2.21689	Sterimol/B2: 2.79802	Sterimol/B3: 5.13959
Sterimol/B4: 7.48843	Sterimol/L: 17.7254

Surface and Volume Properties
Accessible surface: 619.267	Positive charged surface: 380.391	Negative charged surface: 238.877	Volume: 347.75
Hydrophobic surface: 503.62	Hydrophilic surface: 115.647

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.