MMsINC Database Search


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MMsINC code: MMs02555781

Type: Neutral
Formula: C₁₈H₁₅FN₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)NCc1occc1)c1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3155 kcal/mol

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

Topological Properties
Globularity: 0.0831054	Sterimol/B1: 2.56113	Sterimol/B2: 3.86813	Sterimol/B3: 4.43131
Sterimol/B4: 7.08345	Sterimol/L: 17.0542

Surface and Volume Properties
Accessible surface: 597.601	Positive charged surface: 295.791	Negative charged surface: 301.81	Volume: 318.875
Hydrophobic surface: 453.035	Hydrophilic surface: 144.566

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.