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MMsINC code: MMs00606533

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S=C(Nc1cc(ccc1OC)C(O)=O)NC(=O)c1ccccc1C

InChI:

InChI=1/C17H16N2O4S/c1-10-5-3-4-6-12(10)15(20)19-17(24)18-13-9-11(16(21)22)7-8-14(13)23-2/h3-9H,1-2H3,(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)=150.041 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -5.31206	SlogP: 2.82862	Reactive groups: 0

Topological Properties
Globularity: 0.0337142	Sterimol/B1: 2.11104	Sterimol/B2: 3.53722	Sterimol/B3: 4.15793
Sterimol/B4: 7.83586	Sterimol/L: 16.2648

Surface and Volume Properties
Accessible surface: 576.509	Positive charged surface: 349.833	Negative charged surface: 226.677	Volume: 308.875
Hydrophobic surface: 386.63	Hydrophilic surface: 189.879

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

MMs00606534
CHEMBRIDGE-ZINC00311588