MMsINC Database Search


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MMsINC code: MMs00159548

Type: Ionized
Formula: C₁₈H₂₀F₃N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1C(F)(F)F)c1ccccc1

InChI:

InChI=1/C18H19F3N2O2S/c19-18(20,21)17-9-5-4-6-15(17)14-22-10-12-23(13-11-22)26(24,25)16-7-2-1-3-8-16/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3051 kcal/mol

Physical Properties
Molecular Weight: 385.43 g/mol	logS: -4.14523	SlogP: 2.3727	Reactive groups: 0

Topological Properties
Globularity: 0.153441	Sterimol/B1: 2.38718	Sterimol/B2: 4.28245	Sterimol/B3: 4.40818
Sterimol/B4: 6.69168	Sterimol/L: 15.1783

Surface and Volume Properties
Accessible surface: 576.86	Positive charged surface: 304.609	Negative charged surface: 272.251	Volume: 333
Hydrophobic surface: 423.062	Hydrophilic surface: 153.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00159547
ASINEX-ZINC00779834