MMsINC Database Search


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MMsINC code: MMs01622588

Type: Neutral
Formula: C₁₉H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(F)ccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H19FN2O4S/c1-14(23)15-5-7-18(8-6-15)27(25,26)22-11-9-21(10-12-22)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.367 kcal/mol

Physical Properties
Molecular Weight: 390.435 g/mol	logS: -3.88901	SlogP: 2.175	Reactive groups: 0

Topological Properties
Globularity: 0.095896	Sterimol/B1: 2.87764	Sterimol/B2: 3.43666	Sterimol/B3: 5.73619
Sterimol/B4: 5.97215	Sterimol/L: 17.8352

Surface and Volume Properties
Accessible surface: 606.247	Positive charged surface: 330.255	Negative charged surface: 275.993	Volume: 342.625
Hydrophobic surface: 480.116	Hydrophilic surface: 126.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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.