MMsINC Database Search


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MMsINC code: MMs02186876

Type: Ionized
Formula: C₁₆H₉N₄O₂S-

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)/p-1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6495 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -4.42986	SlogP: 1.99958	Reactive groups: 0

Topological Properties
Globularity: 1.35506e-07	Sterimol/B1: 2.17984	Sterimol/B2: 2.19016	Sterimol/B3: 4.74089
Sterimol/B4: 5.61283	Sterimol/L: 18.4937

Surface and Volume Properties
Accessible surface: 555.46	Positive charged surface: 243.469	Negative charged surface: 311.991	Volume: 284.125
Hydrophobic surface: 342.688	Hydrophilic surface: 212.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02186875
MDPI-ZINC04292615