MMsINC Database Search


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MMsINC code: MMs00219587

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂S

SMILES:

S(CCC(=O)NCc1ccccc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C19H16F3N3O2S/c20-19(21,22)16-11-14(15-7-4-9-27-15)24-18(25-16)28-10-8-17(26)23-12-13-5-2-1-3-6-13/h1-7,9,11H,8,10,12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5661 kcal/mol

Physical Properties
Molecular Weight: 407.416 g/mol	logS: -6.90537	SlogP: 5.1319	Reactive groups: 0

Topological Properties
Globularity: 0.0221384	Sterimol/B1: 3.6172	Sterimol/B2: 3.61785	Sterimol/B3: 3.73373
Sterimol/B4: 6.32972	Sterimol/L: 22.1642

Surface and Volume Properties
Accessible surface: 682.092	Positive charged surface: 327.979	Negative charged surface: 354.113	Volume: 348.25
Hydrophobic surface: 454.325	Hydrophilic surface: 227.767

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.