MMsINC Database Search


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MMsINC code: MMs00406134

Type: Ionized
Formula: C₁₆H₂₃F₃N₃O₄S+

SMILES:

S(=O)(=O)(N(CC(=O)NCC[NH+]1CCOCC1)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C16H22F3N3O4S/c1-27(24,25)22(14-4-2-3-13(11-14)16(17,18)19)12-15(23)20-5-6-21-7-9-26-10-8-21/h2-4,11H,5-10,12H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2082 kcal/mol

Physical Properties
Molecular Weight: 410.437 g/mol	logS: -2.69254	SlogP: -0.1858	Reactive groups: 0

Topological Properties
Globularity: 0.0707013	Sterimol/B1: 2.43853	Sterimol/B2: 3.96762	Sterimol/B3: 4.87063
Sterimol/B4: 7.31329	Sterimol/L: 18.1591

Surface and Volume Properties
Accessible surface: 634.607	Positive charged surface: 380.984	Negative charged surface: 253.624	Volume: 348
Hydrophobic surface: 409.857	Hydrophilic surface: 224.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00406133
ASINEX-ZINC04937995