MMsINC Database Search


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MMsINC code: MMs00577861

Type: Neutral
Formula: C₁₂H₁₃F₃N₂O₃S

SMILES:

S(CC(N)C(O)=O)CC(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C12H13F3N2O3S/c13-12(14,15)7-3-1-2-4-9(7)17-10(18)6-21-5-8(16)11(19)20/h1-4,8H,5-6,16H2,(H,17,18)(H,19,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5835 kcal/mol

Physical Properties
Molecular Weight: 322.307 g/mol	logS: -3.3226	SlogP: 2.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0381334	Sterimol/B1: 3.28751	Sterimol/B2: 3.29681	Sterimol/B3: 3.58459
Sterimol/B4: 5.58901	Sterimol/L: 16.4199

Surface and Volume Properties
Accessible surface: 526.037	Positive charged surface: 265.851	Negative charged surface: 260.185	Volume: 257
Hydrophobic surface: 229.374	Hydrophilic surface: 296.663

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.