MMsINC Database Search


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MMsINC code: MMs00605877

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S=C(Nc1ccccc1C(O)=O)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H14N2O3S/c1-10-5-4-6-11(9-10)14(19)18-16(22)17-13-8-3-2-7-12(13)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.17 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -5.26168	SlogP: 2.82002	Reactive groups: 0

Topological Properties
Globularity: 0.0283101	Sterimol/B1: 2.50243	Sterimol/B2: 3.55785	Sterimol/B3: 3.64828
Sterimol/B4: 5.90992	Sterimol/L: 16.9455

Surface and Volume Properties
Accessible surface: 542.647	Positive charged surface: 289.928	Negative charged surface: 252.719	Volume: 284.875
Hydrophobic surface: 359.258	Hydrophilic surface: 183.389

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

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CHEMBRIDGE-ZINC00309267