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MMsINC code: MMs02167460

Type: Neutral
Formula: C₂₀H₂₂F₃N₃S+2

SMILES:

s1c2c(cccc2)c(C)c1C[NH+]1CCN(CC1)c1[nH+]cc(cc1)C(F)(F)F

InChI:

InChI=1/C20H20F3N3S/c1-14-16-4-2-3-5-17(16)27-18(14)13-25-8-10-26(11-9-25)19-7-6-15(12-24-19)20(21,22)23/h2-7,12H,8-11,13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.299 kcal/mol

Physical Properties
Molecular Weight: 393.477 g/mol	logS: -5.00163	SlogP: 3.52562	Reactive groups: 0

Topological Properties
Globularity: 0.0685284	Sterimol/B1: 2.37151	Sterimol/B2: 2.51979	Sterimol/B3: 5.5777
Sterimol/B4: 5.92548	Sterimol/L: 19.2845

Surface and Volume Properties
Accessible surface: 633.341	Positive charged surface: 370.609	Negative charged surface: 258.398	Volume: 358.75
Hydrophobic surface: 462.094	Hydrophilic surface: 171.247

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

MMs02167461
MAYBRIDGE-ZINC04333145