MMsINC Database Search


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MMsINC code: MMs01502709

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(ccc2)C(F)(F)F)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.318 kcal/mol

Physical Properties
Molecular Weight: 428.431 g/mol	logS: -5.09038	SlogP: 3.59852	Reactive groups: 0

Topological Properties
Globularity: 0.0629191	Sterimol/B1: 2.34642	Sterimol/B2: 3.99237	Sterimol/B3: 4.16889
Sterimol/B4: 8.80467	Sterimol/L: 17.6367

Surface and Volume Properties
Accessible surface: 638.274	Positive charged surface: 344.107	Negative charged surface: 294.167	Volume: 354.125
Hydrophobic surface: 444.056	Hydrophilic surface: 194.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.