MMsINC Database Search


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MMsINC code: MMs00633625

Type: Neutral
Formula: C₁₅H₁₀F₃N₃S

SMILES:

s1cc(nc1Nc1ccc(cc1)C(F)(F)F)-c1cccnc1

InChI:

InChI=1/C15H10F3N3S/c16-15(17,18)11-3-5-12(6-4-11)20-14-21-13(9-22-14)10-2-1-7-19-8-10/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3073 kcal/mol

Physical Properties
Molecular Weight: 321.326 g/mol	logS: -4.67016	SlogP: 5.279	Reactive groups: 0

Topological Properties
Globularity: 0.0159045	Sterimol/B1: 2.38958	Sterimol/B2: 2.91962	Sterimol/B3: 3.03146
Sterimol/B4: 5.10883	Sterimol/L: 17.4272

Surface and Volume Properties
Accessible surface: 510.722	Positive charged surface: 244.8	Negative charged surface: 265.922	Volume: 266.25
Hydrophobic surface: 352.54	Hydrophilic surface: 158.182

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.