MMsINC Database Search


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MMsINC code: MMs02609836

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂S

SMILES:

S(=O)(=O)(C)c1cnc(nc1-c1cc(F)ccc1)-c1ncccc1

InChI:

InChI=1/C16H12FN3O2S/c1-23(21,22)14-10-19-16(13-7-2-3-8-18-13)20-15(14)11-5-4-6-12(17)9-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6253 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -4.51491	SlogP: 2.7482	Reactive groups: 0

Topological Properties
Globularity: 0.0795928	Sterimol/B1: 2.31712	Sterimol/B2: 3.69676	Sterimol/B3: 5.10554
Sterimol/B4: 6.3581	Sterimol/L: 14.2908

Surface and Volume Properties
Accessible surface: 526.339	Positive charged surface: 297.125	Negative charged surface: 227.268	Volume: 281.625
Hydrophobic surface: 431.662	Hydrophilic surface: 94.677

Pharmacophoric Properties
Hydrogen bond donors: 0	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.