MMsINC Database Search


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MMsINC code: MMs02689364

Type: Neutral
Formula: C₁₂H₈FN₃S

SMILES:

s1c2ncccc2nc1Nc1cc(F)ccc1

InChI:

InChI=1/C12H8FN3S/c13-8-3-1-4-9(7-8)15-12-16-10-5-2-6-14-11(10)17-12/h1-7H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9833 kcal/mol

Physical Properties
Molecular Weight: 245.281 g/mol	logS: -4.09339	SlogP: 3.574	Reactive groups: 0

Topological Properties
Globularity: 0.0211388	Sterimol/B1: 2.11515	Sterimol/B2: 3.20619	Sterimol/B3: 3.2491
Sterimol/B4: 4.68755	Sterimol/L: 14.2399

Surface and Volume Properties
Accessible surface: 430.84	Positive charged surface: 230.488	Negative charged surface: 200.352	Volume: 214.125
Hydrophobic surface: 348.453	Hydrophilic surface: 82.387

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.