MMsINC Database Search


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MMsINC code: MMs00395193

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccccc2C)CC1)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O3S/c1-14-4-2-3-5-18(14)19(23)21-16-10-12-22(13-11-16)26(24,25)17-8-6-15(20)7-9-17/h2-9,16H,10-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3096 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.56019	SlogP: 2.71722	Reactive groups: 0

Topological Properties
Globularity: 0.108107	Sterimol/B1: 3.20343	Sterimol/B2: 3.31603	Sterimol/B3: 5.15423
Sterimol/B4: 7.07216	Sterimol/L: 15.2926

Surface and Volume Properties
Accessible surface: 602.673	Positive charged surface: 342.632	Negative charged surface: 260.041	Volume: 339.5
Hydrophobic surface: 521.038	Hydrophilic surface: 81.635

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.