MMsINC Database Search


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MMsINC code: MMs00905394

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(ccc1F)C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C19H21F3N2O3S/c1-3-9-24(10-4-2)28(26,27)18-11-13(5-7-16(18)21)19(25)23-14-6-8-15(20)17(22)12-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0024 kcal/mol

Physical Properties
Molecular Weight: 414.448 g/mol	logS: -5.21133	SlogP: 4.1669	Reactive groups: 0

Topological Properties
Globularity: 0.0474958	Sterimol/B1: 2.43677	Sterimol/B2: 2.45365	Sterimol/B3: 5.78638
Sterimol/B4: 8.52309	Sterimol/L: 17.6641

Surface and Volume Properties
Accessible surface: 642.316	Positive charged surface: 346.777	Negative charged surface: 295.539	Volume: 356.75
Hydrophobic surface: 508.907	Hydrophilic surface: 133.409

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.