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MMsINC code: MMs02594495

Type: Neutral
Formula: C₁₆H₁₀FN₃O₂S

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N=C1NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C16H10FN3O2S/c17-11-6-4-10(5-7-11)14(21)19-16-20-15(22)13(23-16)9-12-3-1-2-8-18-12/h1-9H,(H,19,20,21,22)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6604 kcal/mol

Physical Properties
Molecular Weight: 327.339 g/mol	logS: -4.5304	SlogP: 2.621	Reactive groups: 0

Topological Properties
Globularity: 2.42803e-07	Sterimol/B1: 2.17831	Sterimol/B2: 2.19169	Sterimol/B3: 3.78976
Sterimol/B4: 5.99176	Sterimol/L: 18.3639

Surface and Volume Properties
Accessible surface: 551.296	Positive charged surface: 279.379	Negative charged surface: 271.918	Volume: 281.125
Hydrophobic surface: 394.615	Hydrophilic surface: 156.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.