MMsINC Database Search


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MMsINC code: MMs00851900

Type: Neutral
Formula: C₁₇H₁₀FN₃O₂S

SMILES:

s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C17H10FN3O2S/c18-10-4-3-5-11(8-10)19-15(22)13-9-12-16(24-13)20-14-6-1-2-7-21(14)17(12)23/h1-9H,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6518 kcal/mol

Physical Properties
Molecular Weight: 339.35 g/mol	logS: -5.39559	SlogP: 3.7088	Reactive groups: 0

Topological Properties
Globularity: 0.00812029	Sterimol/B1: 2.43294	Sterimol/B2: 2.76761	Sterimol/B3: 3.21629
Sterimol/B4: 4.96076	Sterimol/L: 18.4173

Surface and Volume Properties
Accessible surface: 543.713	Positive charged surface: 243.065	Negative charged surface: 300.648	Volume: 285.875
Hydrophobic surface: 444.371	Hydrophilic surface: 99.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.