MMsINC Database Search


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MMsINC code: MMs01696744

Type: Neutral
Formula: C₁₉H₁₆F₃N₃OS

SMILES:

S(CC(=O)Nc1n(nc(c1)C)-c1ccccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H16F3N3OS/c1-13-10-17(25(24-13)15-7-3-2-4-8-15)23-18(26)12-27-16-9-5-6-14(11-16)19(20,21)22/h2-11H,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.197 kcal/mol

Physical Properties
Molecular Weight: 391.417 g/mol	logS: -6.23782	SlogP: 5.24182	Reactive groups: 0

Topological Properties
Globularity: 0.0144954	Sterimol/B1: 2.18683	Sterimol/B2: 2.70555	Sterimol/B3: 2.85277
Sterimol/B4: 10.1669	Sterimol/L: 18.0012

Surface and Volume Properties
Accessible surface: 637.227	Positive charged surface: 280.166	Negative charged surface: 357.061	Volume: 337.5
Hydrophobic surface: 457.077	Hydrophilic surface: 180.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.