MMsINC Database Search


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MMsINC code: MMs01523271

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7573 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.80273	SlogP: 2.71574	Reactive groups: 0

Topological Properties
Globularity: 0.0598483	Sterimol/B1: 2.59638	Sterimol/B2: 3.7517	Sterimol/B3: 5.87073
Sterimol/B4: 6.27557	Sterimol/L: 18.4719

Surface and Volume Properties
Accessible surface: 630.049	Positive charged surface: 392.904	Negative charged surface: 237.145	Volume: 348.125
Hydrophobic surface: 526.224	Hydrophilic surface: 103.825

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