MMsINC Database Search


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MMsINC code: MMs00421752

Type: Neutral
Formula: C₁₆H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC=C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H19F3N2O3S/c1-2-8-20-15(22)12-6-9-21(10-7-12)25(23,24)14-5-3-4-13(11-14)16(17,18)19/h2-5,11-12H,1,6-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.86 kcal/mol

Physical Properties
Molecular Weight: 376.399 g/mol	logS: -3.33265	SlogP: 2.7198	Reactive groups: 0

Topological Properties
Globularity: 0.165968	Sterimol/B1: 2.97908	Sterimol/B2: 3.55819	Sterimol/B3: 4.88687
Sterimol/B4: 6.78581	Sterimol/L: 15.7528

Surface and Volume Properties
Accessible surface: 585.744	Positive charged surface: 300.557	Negative charged surface: 285.188	Volume: 317.25
Hydrophobic surface: 326.323	Hydrophilic surface: 259.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.