MMsINC Database Search


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MMsINC code: MMs01471384

Type: Tautomer
Formula: C₂₁H₂₄F₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)N(Cc1ccccc1)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C21H24F3N3O3S/c1-25(15-17-6-3-2-4-7-17)20(28)16-26-10-12-27(13-11-26)31(29,30)19-9-5-8-18(14-19)21(22,23)24/h2-9,14H,10-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.811 kcal/mol

Physical Properties
Molecular Weight: 455.501 g/mol	logS: -4.2362	SlogP: 3.2482	Reactive groups: 0

Topological Properties
Globularity: 0.0853587	Sterimol/B1: 2.17228	Sterimol/B2: 3.9257	Sterimol/B3: 4.5912
Sterimol/B4: 7.54297	Sterimol/L: 18.5364

Surface and Volume Properties
Accessible surface: 682.92	Positive charged surface: 389.465	Negative charged surface: 293.455	Volume: 393.5
Hydrophobic surface: 498.999	Hydrophilic surface: 183.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01471383
ENAMINE-ZINC03491229