MMsINC Database Search


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MMsINC code: MMs00552256

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(=O)Nc2cc(ccc2)C)C1=O

InChI:

InChI=1/C19H16N2O4S/c1-12-3-2-4-14(9-12)20-17(23)11-21-18(24)16(26-19(21)25)10-13-5-7-15(22)8-6-13/h2-10,22H,11H2,1H3,(H,20,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4172 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -5.09307	SlogP: 3.37562	Reactive groups: 0

Topological Properties
Globularity: 0.0685658	Sterimol/B1: 3.20293	Sterimol/B2: 3.56032	Sterimol/B3: 4.71342
Sterimol/B4: 8.47145	Sterimol/L: 16.6795

Surface and Volume Properties
Accessible surface: 616.213	Positive charged surface: 334.013	Negative charged surface: 282.201	Volume: 329.75
Hydrophobic surface: 415.387	Hydrophilic surface: 200.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.