MMsINC Database Search


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MMsINC code: MMs00851894

Type: Neutral
Formula: C₁₇H₁₀FN₃O₂S

SMILES:

s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)Nc1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2397 kcal/mol

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

Topological Properties
Globularity: 0.00500089	Sterimol/B1: 2.097	Sterimol/B2: 2.89148	Sterimol/B3: 2.93383
Sterimol/B4: 5.29668	Sterimol/L: 18.4088

Surface and Volume Properties
Accessible surface: 538.084	Positive charged surface: 239.591	Negative charged surface: 298.493	Volume: 285.875
Hydrophobic surface: 440.3	Hydrophilic surface: 97.784

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.