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MMsINC code: MMs01471383

Type: Neutral
Formula: C₂₁H₂₅F₃N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4561 kcal/mol

Physical Properties
Molecular Weight: 456.509 g/mol	logS: -4.21181	SlogP: 1.8311	Reactive groups: 0

Topological Properties
Globularity: 0.188573	Sterimol/B1: 2.16353	Sterimol/B2: 4.55032	Sterimol/B3: 6.88874
Sterimol/B4: 7.22658	Sterimol/L: 15.2815

Surface and Volume Properties
Accessible surface: 679.396	Positive charged surface: 385.578	Negative charged surface: 293.818	Volume: 402.5
Hydrophobic surface: 471.907	Hydrophilic surface: 207.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01471384
ENAMINE-ZINC03491229