MMsINC Database Search


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MMsINC code: MMs00233079

Type: Neutral
Formula: C₁₈H₁₅FN₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C18H15FN2O4S/c19-17-6-2-1-5-16(17)18(22)21-13-7-9-15(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)=52.1224 kcal/mol

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

Topological Properties
Globularity: 0.0495817	Sterimol/B1: 2.42	Sterimol/B2: 3.44577	Sterimol/B3: 3.92491
Sterimol/B4: 6.99599	Sterimol/L: 20.0104

Surface and Volume Properties
Accessible surface: 610.375	Positive charged surface: 289.87	Negative charged surface: 320.505	Volume: 321.875
Hydrophobic surface: 476.044	Hydrophilic surface: 134.331

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.