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MMsINC code: MMs02706236

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)COc1ccccc1

InChI:

InChI=1/C17H16N2O4S/c1-11-13(16(21)22)8-5-9-14(11)18-17(24)19-15(20)10-23-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.706 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -5.02505	SlogP: 2.58522	Reactive groups: 0

Topological Properties
Globularity: 0.0187501	Sterimol/B1: 2.07188	Sterimol/B2: 2.69162	Sterimol/B3: 3.07573
Sterimol/B4: 6.68635	Sterimol/L: 20.0581

Surface and Volume Properties
Accessible surface: 587.53	Positive charged surface: 332.596	Negative charged surface: 254.934	Volume: 309.25
Hydrophobic surface: 387.106	Hydrophilic surface: 200.424

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02706237
PUBCHEM-ZINC00570011