MMsINC Database Search


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MMsINC code: MMs03549913

Type: Neutral
Formula: C₂₀H₂₂F₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1C(F)(F)F)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H22F3N3O3S/c1-15(27)24-17-6-8-18(9-7-17)30(28,29)26-12-10-25(11-13-26)14-16-4-2-3-5-19(16)20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.023 kcal/mol

Physical Properties
Molecular Weight: 441.474 g/mol	logS: -4.37907	SlogP: 3.7482	Reactive groups: 0

Topological Properties
Globularity: 0.0927099	Sterimol/B1: 3.16403	Sterimol/B2: 4.3593	Sterimol/B3: 4.80152
Sterimol/B4: 7.18444	Sterimol/L: 18.589

Surface and Volume Properties
Accessible surface: 654.877	Positive charged surface: 360.63	Negative charged surface: 294.247	Volume: 374.25
Hydrophobic surface: 466.239	Hydrophilic surface: 188.638

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

MMs03549914
PUBCHEM-ZINC06125964