MMsINC Database Search


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MMsINC code: MMs01688898

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)N1CCC(CC1)C)c1ccccc1C(F)(F)F

InChI:

InChI=1/C16H21F3N2O3S/c1-12-7-10-21(11-8-12)15(22)6-9-20-25(23,24)14-5-3-2-4-13(14)16(17,18)19/h2-5,12,20H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0883 kcal/mol

Physical Properties
Molecular Weight: 378.415 g/mol	logS: -3.49728	SlogP: 2.9438	Reactive groups: 0

Topological Properties
Globularity: 0.107243	Sterimol/B1: 2.80647	Sterimol/B2: 4.12776	Sterimol/B3: 4.7079
Sterimol/B4: 6.13294	Sterimol/L: 15.9777

Surface and Volume Properties
Accessible surface: 577.257	Positive charged surface: 336.919	Negative charged surface: 240.338	Volume: 317.25
Hydrophobic surface: 388.288	Hydrophilic surface: 188.969

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.