MMsINC Database Search


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MMsINC code: MMs00588938

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

S=C(Nc1ccccc1O)NC(=O)C(C)(C)C

InChI:

InChI=1/C12H16N2O2S/c1-12(2,3)10(16)14-11(17)13-8-6-4-5-7-9(8)15/h4-7,15H,1-3H3,(H2,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.41 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -3.30118	SlogP: 2.2513	Reactive groups: 0

Topological Properties
Globularity: 0.0607539	Sterimol/B1: 2.55035	Sterimol/B2: 3.05656	Sterimol/B3: 4.28133
Sterimol/B4: 5.20546	Sterimol/L: 14.6437

Surface and Volume Properties
Accessible surface: 472.084	Positive charged surface: 284.68	Negative charged surface: 187.405	Volume: 240.125
Hydrophobic surface: 281.526	Hydrophilic surface: 190.558

Pharmacophoric Properties
Hydrogen bond donors: 3	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.