MMsINC Database Search


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MMsINC code: MMs00147536

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H19FN2O3S/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)19-17(21)13-5-7-14(18)8-6-13/h5-12H,3-4H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6162 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.21783	SlogP: 3.1085	Reactive groups: 0

Topological Properties
Globularity: 0.0484368	Sterimol/B1: 2.50914	Sterimol/B2: 2.61921	Sterimol/B3: 5.0995
Sterimol/B4: 5.99802	Sterimol/L: 18.1937

Surface and Volume Properties
Accessible surface: 576.917	Positive charged surface: 316.255	Negative charged surface: 260.663	Volume: 316.375
Hydrophobic surface: 447.082	Hydrophilic surface: 129.835

Pharmacophoric Properties
Hydrogen bond donors: 1	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.