MMsINC Database Search


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MMsINC code: MMs01257924

Type: Neutral
Formula: C₁₃H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(NC(C(CC)C)C(=O)N)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H17F3N2O3S/c1-3-8(2)11(12(17)19)18-22(20,21)10-6-4-5-9(7-10)13(14,15)16/h4-8,11,18H,3H2,1-2H3,(H2,17,19)/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4769 kcal/mol

Physical Properties
Molecular Weight: 338.35 g/mol	logS: -3.80394	SlogP: 2.1952	Reactive groups: 0

Topological Properties
Globularity: 0.148917	Sterimol/B1: 3.49413	Sterimol/B2: 3.82353	Sterimol/B3: 4.60512
Sterimol/B4: 5.38999	Sterimol/L: 13.7676

Surface and Volume Properties
Accessible surface: 501.141	Positive charged surface: 241.156	Negative charged surface: 259.985	Volume: 276.875
Hydrophobic surface: 236.053	Hydrophilic surface: 265.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.