MMsINC Database Search


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MMsINC code: MMs00130773

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C16H12FN3O2S/c17-10-5-7-11(8-6-10)20-15(22)12-3-1-2-4-13(12)19-16(20)23-9-14(18)21/h1-8H,9H2,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9367 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -5.5307	SlogP: 2.6921	Reactive groups: 0

Topological Properties
Globularity: 0.0847233	Sterimol/B1: 2.97474	Sterimol/B2: 3.62234	Sterimol/B3: 3.62271
Sterimol/B4: 9.65517	Sterimol/L: 14.3464

Surface and Volume Properties
Accessible surface: 537.501	Positive charged surface: 296.629	Negative charged surface: 240.872	Volume: 283.875
Hydrophobic surface: 371.722	Hydrophilic surface: 165.779

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.