MMsINC Database Search


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MMsINC code: MMs01225330

Type: Neutral
Formula: C₁₄H₈F₂N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C14H8F2N2OS/c15-8-5-6-12(10(16)7-8)18-13(19)9-3-1-2-4-11(9)17-14(18)20/h1-7H,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5025 kcal/mol

Physical Properties
Molecular Weight: 290.293 g/mol	logS: -5.5437	SlogP: 3.5425	Reactive groups: 0

Topological Properties
Globularity: 0.0849825	Sterimol/B1: 2.84156	Sterimol/B2: 3.62735	Sterimol/B3: 3.86563
Sterimol/B4: 6.47642	Sterimol/L: 14.4691

Surface and Volume Properties
Accessible surface: 463.471	Positive charged surface: 208.917	Negative charged surface: 254.554	Volume: 238.625
Hydrophobic surface: 378.258	Hydrophilic surface: 85.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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.