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MMsINC code: MMs01350881

Type: Neutral
Formula: C₁₄H₂₃FN₃S+

SMILES:

S=C(Nc1ccccc1F)NCC(C[NH+](C)C)(C)C

InChI:

InChI=1/C14H22FN3S/c1-14(2,10-18(3)4)9-16-13(19)17-12-8-6-5-7-11(12)15/h5-8H,9-10H2,1-4H3,(H2,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8925 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.41862	SlogP: 1.2828	Reactive groups: 0

Topological Properties
Globularity: 0.0527919	Sterimol/B1: 2.23925	Sterimol/B2: 2.55311	Sterimol/B3: 4.49213
Sterimol/B4: 6.62107	Sterimol/L: 16.8291

Surface and Volume Properties
Accessible surface: 543.852	Positive charged surface: 364.264	Negative charged surface: 179.588	Volume: 292.625
Hydrophobic surface: 391.99	Hydrophilic surface: 151.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs01350882
ENAMINE-ZINC03286773