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MMsINC code: MMs02609871

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1cccnc1)N)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H11F3N4O2S/c17-16(18,19)11-4-1-5-12(7-11)26(24,25)13-9-22-15(20)23-14(13)10-3-2-6-21-8-10/h1-9H,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6368 kcal/mol

Physical Properties
Molecular Weight: 380.35 g/mol	logS: -4.7685	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.201681	Sterimol/B1: 3.15128	Sterimol/B2: 4.80533	Sterimol/B3: 4.96965
Sterimol/B4: 6.1727	Sterimol/L: 12.97

Surface and Volume Properties
Accessible surface: 523.067	Positive charged surface: 263.892	Negative charged surface: 257.521	Volume: 295.625
Hydrophobic surface: 253.02	Hydrophilic surface: 270.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.