MMsINC Database Search


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MMsINC code: MMs01629905

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C17H19FN2O3S/c1-3-20(4-2)24(22,23)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18/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)=59.5256 kcal/mol

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

Topological Properties
Globularity: 0.0486482	Sterimol/B1: 2.50937	Sterimol/B2: 2.63022	Sterimol/B3: 5.0917
Sterimol/B4: 6.21307	Sterimol/L: 17.9227

Surface and Volume Properties
Accessible surface: 576.301	Positive charged surface: 320.154	Negative charged surface: 256.147	Volume: 318.25
Hydrophobic surface: 446.891	Hydrophilic surface: 129.41

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.