MMsINC Database Search


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MMsINC code: MMs00251952

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O3S/c1-14-4-6-15(7-5-14)13-21-19(23)18-3-2-12-22(18)26(24,25)17-10-8-16(20)9-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1463 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.56019	SlogP: 2.87002	Reactive groups: 0

Topological Properties
Globularity: 0.0682106	Sterimol/B1: 2.69032	Sterimol/B2: 4.30645	Sterimol/B3: 5.08688
Sterimol/B4: 6.22022	Sterimol/L: 18.4585

Surface and Volume Properties
Accessible surface: 632.856	Positive charged surface: 360.945	Negative charged surface: 271.912	Volume: 340.5
Hydrophobic surface: 550.699	Hydrophilic surface: 82.157

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.