MMsINC Database Search


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MMsINC code: MMs01731709

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

s1cc(-c2cccnc2)c(C(OCC)=O)c1N

InChI:

InChI=1/C12H12N2O2S/c1-2-16-12(15)10-9(7-17-11(10)13)8-4-3-5-14-6-8/h3-7H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3584 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.94795	SlogP: 2.569	Reactive groups: 0

Topological Properties
Globularity: 0.152175	Sterimol/B1: 2.36838	Sterimol/B2: 2.37121	Sterimol/B3: 4.5097
Sterimol/B4: 8.63875	Sterimol/L: 10.7656

Surface and Volume Properties
Accessible surface: 458.968	Positive charged surface: 279.307	Negative charged surface: 179.661	Volume: 226.625
Hydrophobic surface: 338.474	Hydrophilic surface: 120.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.