MMsINC Database Search


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MMsINC code: MMs00078335

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H16N2O3S/c1-11-4-3-5-14(10-11)17-21(19,20)15-8-6-13(7-9-15)16-12(2)18/h3-10,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9577 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.73009	SlogP: 2.75422	Reactive groups: 0

Topological Properties
Globularity: 0.128592	Sterimol/B1: 2.33122	Sterimol/B2: 2.3778	Sterimol/B3: 5.32188
Sterimol/B4: 8.33571	Sterimol/L: 14.545

Surface and Volume Properties
Accessible surface: 531.681	Positive charged surface: 297.141	Negative charged surface: 234.54	Volume: 277.375
Hydrophobic surface: 399.318	Hydrophilic surface: 132.363

Pharmacophoric Properties
Hydrogen bond donors: 2	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.