MMsINC Database Search


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MMsINC code: MMs00469059

Type: Neutral
Formula: C₁₂H₈N₂O₂S

SMILES:

s1cccc1-c1[nH]c2c(n1)cc(cc2)C(O)=O

InChI:

InChI=1/C12H8N2O2S/c15-12(16)7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-17-10/h1-6H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4957 kcal/mol

Physical Properties
Molecular Weight: 244.274 g/mol	logS: -4.08219	SlogP: 2.9896	Reactive groups: 0

Topological Properties
Globularity: 1.54125e-07	Sterimol/B1: 2.18461	Sterimol/B2: 2.18539	Sterimol/B3: 3.04322
Sterimol/B4: 5.19414	Sterimol/L: 15.5708

Surface and Volume Properties
Accessible surface: 431.513	Positive charged surface: 213.382	Negative charged surface: 218.131	Volume: 212.625
Hydrophobic surface: 299.09	Hydrophilic surface: 132.423

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00469060
AURORAFEINCHEMIE-ZINC04243810