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MMsINC code: MMs01679387

Type: Neutral
Formula: C₂₀H₂₅FN₃O₃S+

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)N1CCC[NH+](CC1)C)c1cc(F)c(cc1)C

InChI:

InChI=1/C20H24FN3O3S/c1-15-7-8-18(14-19(15)21)28(26,27)22-17-6-3-5-16(13-17)20(25)24-10-4-9-23(2)11-12-24/h3,5-8,13-14,22H,4,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1591 kcal/mol

Physical Properties
Molecular Weight: 406.502 g/mol	logS: -3.76642	SlogP: 1.29552	Reactive groups: 0

Topological Properties
Globularity: 0.227783	Sterimol/B1: 2.20631	Sterimol/B2: 4.28903	Sterimol/B3: 4.75296
Sterimol/B4: 9.75648	Sterimol/L: 14.6189

Surface and Volume Properties
Accessible surface: 593.407	Positive charged surface: 381.761	Negative charged surface: 211.646	Volume: 376.875
Hydrophobic surface: 437.363	Hydrophilic surface: 156.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01679388
ENAMINE-ZINC06588046