MMsINC Database Search


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MMsINC code: MMs02775679

Type: Neutral
Formula: C₁₆H₁₉FN₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)NC(CC)C)cc1)c1ccc(F)cc1

InChI:

InChI=1/C16H19FN2O4S2/c1-3-12(2)18-24(20,21)16-10-6-14(7-11-16)19-25(22,23)15-8-4-13(17)5-9-15/h4-12,18-19H,3H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1113 kcal/mol

Physical Properties
Molecular Weight: 386.468 g/mol	logS: -4.03587	SlogP: 2.7033	Reactive groups: 0

Topological Properties
Globularity: 0.100937	Sterimol/B1: 2.75265	Sterimol/B2: 3.57251	Sterimol/B3: 4.83044
Sterimol/B4: 6.43476	Sterimol/L: 15.5036

Surface and Volume Properties
Accessible surface: 583.589	Positive charged surface: 301.497	Negative charged surface: 282.092	Volume: 329.5
Hydrophobic surface: 387.205	Hydrophilic surface: 196.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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.