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MMsINC code: MMs01928560

Type: Neutral
Formula: C₁₉H₁₄FN₃O₄S

SMILES:

S=C1NC(=O)/C(=C\Nc2ccccc2C(O)=O)/C(=O)N1Cc1ccc(F)cc1

InChI:

InChI=1/C19H14FN3O4S/c20-12-7-5-11(6-8-12)10-23-17(25)14(16(24)22-19(23)28)9-21-15-4-2-1-3-13(15)18(26)27/h1-9,21H,10H2,(H,26,27)(H,22,24,28)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7757 kcal/mol

Physical Properties
Molecular Weight: 399.402 g/mol	logS: -5.58032	SlogP: 2.5296	Reactive groups: 0

Topological Properties
Globularity: 0.0782149	Sterimol/B1: 3.01979	Sterimol/B2: 3.8799	Sterimol/B3: 4.36908
Sterimol/B4: 7.17823	Sterimol/L: 16.1332

Surface and Volume Properties
Accessible surface: 600.345	Positive charged surface: 297.524	Negative charged surface: 302.821	Volume: 336.5
Hydrophobic surface: 367.414	Hydrophilic surface: 232.931

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01928561
IBS-ZINC05190667