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MMsINC code: MMs02167716

Type: Ionized
Formula: C₁₅H₁₆F₃N₂O₃S-

SMILES:

S(CC(=O)Nc1cc(ccc1N1CCCC1)C(F)(F)F)CC(=O)[O-]

InChI:

InChI=1/C15H17F3N2O3S/c16-15(17,18)10-3-4-12(20-5-1-2-6-20)11(7-10)19-13(21)8-24-9-14(22)23/h3-4,7H,1-2,5-6,8-9H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5724 kcal/mol

Physical Properties
Molecular Weight: 361.364 g/mol	logS: -4.37148	SlogP: 2.0387	Reactive groups: 0

Topological Properties
Globularity: 0.0758745	Sterimol/B1: 3.30399	Sterimol/B2: 3.52026	Sterimol/B3: 4.87588
Sterimol/B4: 5.91581	Sterimol/L: 15.4712

Surface and Volume Properties
Accessible surface: 549.238	Positive charged surface: 278.476	Negative charged surface: 270.762	Volume: 300.625
Hydrophobic surface: 294.176	Hydrophilic surface: 255.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02167715
MAYBRIDGE-ZINC04334523