MMsINC Database Search


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MMsINC code: MMs02805089

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCCN(C(=O)C(F)(F)F)C1c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C19H19F3N2O4S/c1-28-15-10-8-14(9-11-15)17-23(18(25)19(20,21)22)12-5-13-24(17)29(26,27)16-6-3-2-4-7-16/h2-4,6-11,17H,5,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.369 kcal/mol

Physical Properties
Molecular Weight: 428.431 g/mol	logS: -4.49763	SlogP: 3.6947	Reactive groups: 0

Topological Properties
Globularity: 0.347808	Sterimol/B1: 4.65096	Sterimol/B2: 4.7617	Sterimol/B3: 5.43831
Sterimol/B4: 6.33611	Sterimol/L: 13.7251

Surface and Volume Properties
Accessible surface: 566.671	Positive charged surface: 315.01	Negative charged surface: 251.661	Volume: 347
Hydrophobic surface: 399.74	Hydrophilic surface: 166.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.