MMsINC Database Search


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MMsINC code: MMs00226153

Type: Neutral
Formula: C₁₆H₁₂F₃N₅OS

SMILES:

S(CC(=O)Nc1ccccc1C(F)(F)F)c1nncn1-c1ncccc1

InChI:

InChI=1/C16H12F3N5OS/c17-16(18,19)11-5-1-2-6-12(11)22-14(25)9-26-15-23-21-10-24(15)13-7-3-4-8-20-13/h1-8,10H,9H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7249 kcal/mol

Physical Properties
Molecular Weight: 379.366 g/mol	logS: -5.43049	SlogP: 3.7234	Reactive groups: 0

Topological Properties
Globularity: 0.0138045	Sterimol/B1: 2.50452	Sterimol/B2: 2.98649	Sterimol/B3: 3.43513
Sterimol/B4: 6.96176	Sterimol/L: 17.7688

Surface and Volume Properties
Accessible surface: 584.792	Positive charged surface: 291.402	Negative charged surface: 293.39	Volume: 309
Hydrophobic surface: 376.318	Hydrophilic surface: 208.474

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.