MMsINC Database Search


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MMsINC code: MMs01310175

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)NCc1occc1

InChI:

InChI=1/C19H15F3N2O4S/c20-19(21,22)14-5-2-6-15(11-14)24-29(26,27)17-8-1-4-13(10-17)18(25)23-12-16-7-3-9-28-16/h1-11,24H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8526 kcal/mol

Physical Properties
Molecular Weight: 424.399 g/mol	logS: -5.76887	SlogP: 4.6071	Reactive groups: 0

Topological Properties
Globularity: 0.0908708	Sterimol/B1: 2.46708	Sterimol/B2: 4.73896	Sterimol/B3: 5.67323
Sterimol/B4: 6.33356	Sterimol/L: 17.0775

Surface and Volume Properties
Accessible surface: 645.45	Positive charged surface: 266.63	Negative charged surface: 378.82	Volume: 345
Hydrophobic surface: 401.534	Hydrophilic surface: 243.916

Pharmacophoric Properties
Hydrogen bond donors: 2	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.