MMsINC Database Search


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MMsINC code: MMs03239381

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S(=O)(=O)(C)c1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C20H16N2O2S/c1-25(23,24)15-12-10-14(11-13-15)21-20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h2-13H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.326 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -5.58111	SlogP: 4.5351	Reactive groups: 0

Topological Properties
Globularity: 0.127389	Sterimol/B1: 3.11545	Sterimol/B2: 5.27171	Sterimol/B3: 5.32376
Sterimol/B4: 6.88935	Sterimol/L: 14.5309

Surface and Volume Properties
Accessible surface: 573.984	Positive charged surface: 295.78	Negative charged surface: 271.789	Volume: 319.875
Hydrophobic surface: 469.359	Hydrophilic surface: 104.625

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.