MMsINC Database Search


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MMsINC code: MMs01590262

Type: Neutral
Formula: C₁₆H₁₈F₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(F)c(F)cc1)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C16H18F2N2O4S2/c1-3-20(4-2)26(23,24)14-8-6-13(7-9-14)25(21,22)19-12-5-10-15(17)16(18)11-12/h5-11,19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8375 kcal/mol

Physical Properties
Molecular Weight: 404.458 g/mol	logS: -4.20466	SlogP: 2.7961	Reactive groups: 0

Topological Properties
Globularity: 0.0921713	Sterimol/B1: 3.29683	Sterimol/B2: 3.91264	Sterimol/B3: 4.49959
Sterimol/B4: 6.89581	Sterimol/L: 15.2934

Surface and Volume Properties
Accessible surface: 593.757	Positive charged surface: 300.41	Negative charged surface: 293.347	Volume: 332.625
Hydrophobic surface: 413.773	Hydrophilic surface: 179.984

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.