MMsINC Database Search


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MMsINC code: MMs00219572

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O₂S

SMILES:

S(CCC(=O)N1CCCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C16H16F3N3O2S/c17-16(18,19)13-10-11(12-4-3-8-24-12)20-15(21-13)25-9-5-14(23)22-6-1-2-7-22/h3-4,8,10H,1-2,5-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.334 kcal/mol

Physical Properties
Molecular Weight: 371.383 g/mol	logS: -5.58386	SlogP: 4.1715	Reactive groups: 0

Topological Properties
Globularity: 0.0130139	Sterimol/B1: 2.4186	Sterimol/B2: 2.73799	Sterimol/B3: 3.04181
Sterimol/B4: 7.65083	Sterimol/L: 19.4938

Surface and Volume Properties
Accessible surface: 612.734	Positive charged surface: 327.234	Negative charged surface: 285.499	Volume: 311.25
Hydrophobic surface: 408.013	Hydrophilic surface: 204.721

Pharmacophoric Properties
Hydrogen bond donors: 0	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.