MMsINC Database Search


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MMsINC code: MMs01281435

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccccc1F

InChI:

InChI=1/C19H21FN2O4S/c1-13-11-22(12-14(2)26-13)27(24,25)16-9-7-15(8-10-16)19(23)21-18-6-4-3-5-17(18)20/h3-10,13-14H,11-12H2,1-2H3,(H,21,23)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5764 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.50931	SlogP: 2.8759	Reactive groups: 0

Topological Properties
Globularity: 0.0554113	Sterimol/B1: 2.19534	Sterimol/B2: 3.68325	Sterimol/B3: 5.09565
Sterimol/B4: 7.15789	Sterimol/L: 18.9369

Surface and Volume Properties
Accessible surface: 640.075	Positive charged surface: 363.489	Negative charged surface: 276.586	Volume: 349.375
Hydrophobic surface: 499.037	Hydrophilic surface: 141.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.