MMsINC Database Search


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MMsINC code: MMs00220797

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₃S

SMILES:

S(CCC(=O)N1CCOCC1)c1nc(cc(n1)C(F)(F)F)-c1ccc(OC)cc1

InChI:

InChI=1/C19H20F3N3O3S/c1-27-14-4-2-13(3-5-14)15-12-16(19(20,21)22)24-18(23-15)29-11-6-17(26)25-7-9-28-10-8-25/h2-5,12H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5586 kcal/mol

Physical Properties
Molecular Weight: 427.447 g/mol	logS: -5.80589	SlogP: 3.8235	Reactive groups: 0

Topological Properties
Globularity: 0.0125167	Sterimol/B1: 3.00175	Sterimol/B2: 3.0824	Sterimol/B3: 3.82303
Sterimol/B4: 6.71716	Sterimol/L: 21.9791

Surface and Volume Properties
Accessible surface: 686.679	Positive charged surface: 420.931	Negative charged surface: 260.339	Volume: 363
Hydrophobic surface: 467.895	Hydrophilic surface: 218.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.