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MMsINC code: MMs01859921

Type: Neutral
Formula: C₁₃H₁₅F₃N₂O₃S

SMILES:

S(CCC(NC(=O)Nc1ccccc1C(F)(F)F)C(O)=O)C

InChI:

InChI=1/C13H15F3N2O3S/c1-22-7-6-10(11(19)20)18-12(21)17-9-5-3-2-4-8(9)13(14,15)16/h2-5,10H,6-7H2,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3406 kcal/mol

Physical Properties
Molecular Weight: 336.334 g/mol	logS: -3.67423	SlogP: 3.3447	Reactive groups: 0

Topological Properties
Globularity: 0.142819	Sterimol/B1: 2.00003	Sterimol/B2: 4.19963	Sterimol/B3: 4.65391
Sterimol/B4: 8.90233	Sterimol/L: 14.8831

Surface and Volume Properties
Accessible surface: 550.821	Positive charged surface: 261.896	Negative charged surface: 288.925	Volume: 275
Hydrophobic surface: 295.045	Hydrophilic surface: 255.776

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01859922
IBS-ZINC02425383