MMsINC Database Search


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MMsINC code: MMs01306613

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C19H19F3N2O3S/c20-19(21,22)16-9-2-3-10-17(16)23-18(25)14-7-6-8-15(13-14)28(26,27)24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.586 kcal/mol

Physical Properties
Molecular Weight: 412.432 g/mol	logS: -5.07913	SlogP: 4.4438	Reactive groups: 0

Topological Properties
Globularity: 0.0351515	Sterimol/B1: 3.04687	Sterimol/B2: 3.18908	Sterimol/B3: 4.48636
Sterimol/B4: 7.63798	Sterimol/L: 17.5769

Surface and Volume Properties
Accessible surface: 620.21	Positive charged surface: 313.783	Negative charged surface: 306.426	Volume: 345.5
Hydrophobic surface: 447.82	Hydrophilic surface: 172.39

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.