MMsINC Database Search


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MMsINC code: MMs00234765

Type: Neutral
Formula: C₁₈H₁₅FN₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)Nc1ccccc1F

InChI:

InChI=1/C18H15FN2O4S/c19-16-5-1-2-6-17(16)21-18(22)13-7-9-15(10-8-13)26(23,24)20-12-14-4-3-11-25-14/h1-11,20H,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.203 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -5.0073	SlogP: 3.4159	Reactive groups: 0

Topological Properties
Globularity: 0.0516326	Sterimol/B1: 2.82889	Sterimol/B2: 4.53022	Sterimol/B3: 4.8827
Sterimol/B4: 5.13612	Sterimol/L: 19.6171

Surface and Volume Properties
Accessible surface: 612.266	Positive charged surface: 285.55	Negative charged surface: 326.715	Volume: 322.5
Hydrophobic surface: 477.056	Hydrophilic surface: 135.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.