MMsINC Database Search


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MMsINC code: MMs00140851

Type: Neutral
Formula: C₁₅H₁₂FN₃S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1ccc(F)cc1

InChI:

InChI=1/C15H12FN3S/c1-10-2-7-14(17-8-10)19-15-18-13(9-20-15)11-3-5-12(16)6-4-11/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1827 kcal/mol

Physical Properties
Molecular Weight: 285.346 g/mol	logS: -4.38032	SlogP: 4.39622	Reactive groups: 0

Topological Properties
Globularity: 0.00285908	Sterimol/B1: 2.07886	Sterimol/B2: 2.4948	Sterimol/B3: 3.25392
Sterimol/B4: 4.95831	Sterimol/L: 17.5957

Surface and Volume Properties
Accessible surface: 514.083	Positive charged surface: 281.165	Negative charged surface: 232.918	Volume: 260
Hydrophobic surface: 461.369	Hydrophilic surface: 52.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.