MMsINC Database Search


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MMsINC code: MMs01524404

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H21FN2O4S/c1-14(15-5-3-2-4-6-15)21-19(23)16-7-8-17(20)18(13-16)27(24,25)22-9-11-26-12-10-22/h2-8,13-14H,9-12H2,1H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9628 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.12614	SlogP: 2.4331	Reactive groups: 0

Topological Properties
Globularity: 0.0758895	Sterimol/B1: 2.10312	Sterimol/B2: 2.60074	Sterimol/B3: 5.98807
Sterimol/B4: 6.0059	Sterimol/L: 18.0554

Surface and Volume Properties
Accessible surface: 630.238	Positive charged surface: 378.098	Negative charged surface: 252.141	Volume: 350
Hydrophobic surface: 509.891	Hydrophilic surface: 120.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.