MMsINC Database Search


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MMsINC code: MMs02682651

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O₂S

SMILES:

S=C1N=C(Nc2cc(F)c(F)cc2)c2cc(OC)c(OC)cc2N1

InChI:

InChI=1/C16H13F2N3O2S/c1-22-13-6-9-12(7-14(13)23-2)20-16(24)21-15(9)19-8-3-4-10(17)11(18)5-8/h3-7H,1-2H3,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6255 kcal/mol

Physical Properties
Molecular Weight: 349.361 g/mol	logS: -5.78221	SlogP: 3.5511	Reactive groups: 0

Topological Properties
Globularity: 0.0224024	Sterimol/B1: 2.41492	Sterimol/B2: 2.54975	Sterimol/B3: 3.08601
Sterimol/B4: 10.1698	Sterimol/L: 16.6958

Surface and Volume Properties
Accessible surface: 557.559	Positive charged surface: 328.054	Negative charged surface: 229.505	Volume: 295.125
Hydrophobic surface: 419.336	Hydrophilic surface: 138.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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.