MMsINC Database Search


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MMsINC code: MMs02186875

Type: Neutral
Formula: C₁₆H₁₀N₄O₂S

SMILES:

s1c2c(nc1/C(=N\Nc1cc(ccc1)C(O)=O)/C#N)cccc2

InChI:

InChI=1/C16H10N4O2S/c17-9-13(15-18-12-6-1-2-7-14(12)23-15)20-19-11-5-3-4-10(8-11)16(21)22/h1-8,19H,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.941 kcal/mol

Physical Properties
Molecular Weight: 322.348 g/mol	logS: -4.16941	SlogP: 3.33428	Reactive groups: 0

Topological Properties
Globularity: 2.14501e-07	Sterimol/B1: 2.18482	Sterimol/B2: 2.18518	Sterimol/B3: 4.76675
Sterimol/B4: 5.50501	Sterimol/L: 18.9531

Surface and Volume Properties
Accessible surface: 564.585	Positive charged surface: 273.302	Negative charged surface: 291.283	Volume: 285.75
Hydrophobic surface: 345.52	Hydrophilic surface: 219.065

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02186876
MDPI-ZINC04292615