MMsINC Database Search


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MMsINC code: MMs02153797

Type: Neutral
Formula: C₁₆H₁₁F₃N₄OS

SMILES:

s1cc(nc1-c1cccnc1)NC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H11F3N4OS/c17-16(18,19)11-4-1-5-12(7-11)21-15(24)23-13-9-25-14(22-13)10-3-2-6-20-8-10/h1-9H,(H2,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1313 kcal/mol

Physical Properties
Molecular Weight: 364.351 g/mol	logS: -4.91701	SlogP: 5.1794	Reactive groups: 0

Topological Properties
Globularity: 0.0296668	Sterimol/B1: 2.097	Sterimol/B2: 4.76005	Sterimol/B3: 5.16527
Sterimol/B4: 5.79787	Sterimol/L: 16.0831

Surface and Volume Properties
Accessible surface: 563.088	Positive charged surface: 277.149	Negative charged surface: 285.94	Volume: 297.25
Hydrophobic surface: 368.139	Hydrophilic surface: 194.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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.