MMsINC Database Search


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MMsINC code: MMs01701785

Type: Neutral
Formula: C₁₉H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2C(=O)C)c(F)cc1

InChI:

InChI=1/C19H19FN2O5S/c1-13(23)15-4-2-3-5-18(15)21-19(24)16-12-14(6-7-17(16)20)28(25,26)22-8-10-27-11-9-22/h2-7,12H,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1655 kcal/mol

Physical Properties
Molecular Weight: 406.434 g/mol	logS: -4.16716	SlogP: 2.3015	Reactive groups: 0

Topological Properties
Globularity: 0.0407863	Sterimol/B1: 2.0683	Sterimol/B2: 2.65467	Sterimol/B3: 4.54908
Sterimol/B4: 9.59578	Sterimol/L: 16.7786

Surface and Volume Properties
Accessible surface: 609.025	Positive charged surface: 372.463	Negative charged surface: 236.561	Volume: 348.25
Hydrophobic surface: 494.429	Hydrophilic surface: 114.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.