MMsINC Database Search


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MMsINC code: MMs01440510

Type: Neutral
Formula: C₂₀H₂₂F₃N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)CC

InChI:

InChI=1/C20H22F3N3O4S/c1-4-26(13-18(27)24-17-8-6-5-7-16(17)20(21,22)23)19(28)14-9-11-15(12-10-14)31(29,30)25(2)3/h5-12H,4,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.295 kcal/mol

Physical Properties
Molecular Weight: 457.473 g/mol	logS: -4.71877	SlogP: 3.368	Reactive groups: 0

Topological Properties
Globularity: 0.118704	Sterimol/B1: 2.15171	Sterimol/B2: 4.34201	Sterimol/B3: 4.47426
Sterimol/B4: 10.9896	Sterimol/L: 15.5846

Surface and Volume Properties
Accessible surface: 679.342	Positive charged surface: 371.813	Negative charged surface: 307.529	Volume: 388.75
Hydrophobic surface: 457.98	Hydrophilic surface: 221.362

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.