MMsINC Database Search


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MMsINC code: MMs01524879

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C17H19FN2O3S/c1-12(13-7-9-15(18)10-8-13)19-17(21)14-5-4-6-16(11-14)24(22,23)20(2)3/h4-12H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7616 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -3.83466	SlogP: 2.6625	Reactive groups: 0

Topological Properties
Globularity: 0.0886858	Sterimol/B1: 2.02333	Sterimol/B2: 2.48606	Sterimol/B3: 5.80867
Sterimol/B4: 6.36548	Sterimol/L: 17.0831

Surface and Volume Properties
Accessible surface: 589.282	Positive charged surface: 337.916	Negative charged surface: 251.367	Volume: 318.75
Hydrophobic surface: 477.851	Hydrophilic surface: 111.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.