MMsINC Database Search


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MMsINC code: MMs01715274

Type: Neutral
Formula: C₁₇H₁₆F₄N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)Nc1cc(F)ccc1C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H16F4N2O3S/c1-11-5-6-13(18)10-15(11)23-16(24)7-8-22-27(25,26)14-4-2-3-12(9-14)17(19,20)21/h2-6,9-10,22H,7-8H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3933 kcal/mol

Physical Properties
Molecular Weight: 404.384 g/mol	logS: -4.61321	SlogP: 3.77152	Reactive groups: 0

Topological Properties
Globularity: 0.0720721	Sterimol/B1: 2.52359	Sterimol/B2: 3.52168	Sterimol/B3: 5.79786
Sterimol/B4: 6.52858	Sterimol/L: 16.0036

Surface and Volume Properties
Accessible surface: 617.502	Positive charged surface: 276.378	Negative charged surface: 341.124	Volume: 325.5
Hydrophobic surface: 403.924	Hydrophilic surface: 213.578

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.