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MMsINC code: MMs02167715

Type: Neutral
Formula: C₁₅H₁₇F₃N₂O₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.721 kcal/mol

Physical Properties
Molecular Weight: 362.372 g/mol	logS: -4.11103	SlogP: 3.3734	Reactive groups: 0

Topological Properties
Globularity: 0.05207	Sterimol/B1: 2.98824	Sterimol/B2: 3.66919	Sterimol/B3: 4.1579
Sterimol/B4: 7.67367	Sterimol/L: 16.6285

Surface and Volume Properties
Accessible surface: 588.345	Positive charged surface: 339.612	Negative charged surface: 248.733	Volume: 300.625
Hydrophobic surface: 304.025	Hydrophilic surface: 284.32

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

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Ions/Tautomers related molecules

MMs02167716
MAYBRIDGE-ZINC04334523