MMsINC Database Search


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MMsINC code: MMs02771739

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(=O)N)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C17H16F3N3O4S/c1-28(26,27)23(14-4-2-3-12(9-14)17(18,19)20)10-15(24)22-13-7-5-11(6-8-13)16(21)25/h2-9H,10H2,1H3,(H2,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.508 kcal/mol

Physical Properties
Molecular Weight: 415.392 g/mol	logS: -4.60354	SlogP: 2.5205	Reactive groups: 0

Topological Properties
Globularity: 0.1062	Sterimol/B1: 2.31107	Sterimol/B2: 3.97332	Sterimol/B3: 4.06172
Sterimol/B4: 9.59521	Sterimol/L: 16.0623

Surface and Volume Properties
Accessible surface: 611.404	Positive charged surface: 278.373	Negative charged surface: 333.031	Volume: 330.875
Hydrophobic surface: 319.826	Hydrophilic surface: 291.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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.