MMsINC Database Search


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MMsINC code: MMs00642908

Type: Neutral
Formula: C₁₉H₂₂F₃N₂S+

SMILES:

S(C)c1ccc(cc1)C[NH+]1CCN(CC1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H21F3N2S/c1-25-18-7-5-15(6-8-18)14-23-9-11-24(12-10-23)17-4-2-3-16(13-17)19(20,21)22/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.313 kcal/mol

Physical Properties
Molecular Weight: 367.459 g/mol	logS: -5.18048	SlogP: 3.9103	Reactive groups: 0

Topological Properties
Globularity: 0.0902966	Sterimol/B1: 2.17141	Sterimol/B2: 3.10562	Sterimol/B3: 5.97261
Sterimol/B4: 6.68129	Sterimol/L: 17.8224

Surface and Volume Properties
Accessible surface: 620.112	Positive charged surface: 344.867	Negative charged surface: 275.245	Volume: 342.875
Hydrophobic surface: 449.632	Hydrophilic surface: 170.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00642909
CHEMBRIDGE-ZINC00752347