MMsINC Database Search


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MMsINC code: MMs01211799

Type: Neutral
Formula: C₁₆H₁₉F₃N₂O₂S

SMILES:

S1CC(=O)N(CCC(=O)NC(C)C)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H19F3N2O2S/c1-10(2)20-13(22)7-8-21-14(23)9-24-15(21)11-3-5-12(6-4-11)16(17,18)19/h3-6,10,15H,7-9H2,1-2H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9809 kcal/mol

Physical Properties
Molecular Weight: 360.4 g/mol	logS: -4.21193	SlogP: 3.6011	Reactive groups: 0

Topological Properties
Globularity: 0.0890679	Sterimol/B1: 3.36252	Sterimol/B2: 3.91968	Sterimol/B3: 5.76399
Sterimol/B4: 6.60747	Sterimol/L: 15.1016

Surface and Volume Properties
Accessible surface: 590.25	Positive charged surface: 313.33	Negative charged surface: 276.92	Volume: 313.375
Hydrophobic surface: 331.616	Hydrophilic surface: 258.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.