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MMsINC code: MMs02714345

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C17H16N2O3S/c1-11(20)13-3-2-4-15(10-13)19-17(23)18-14-7-5-12(6-8-14)9-16(21)22/h2-8,10H,9H2,1H3,(H,21,22)(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.849 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.81183	SlogP: 3.32517	Reactive groups: 0

Topological Properties
Globularity: 0.0495489	Sterimol/B1: 2.49831	Sterimol/B2: 3.47938	Sterimol/B3: 3.73625
Sterimol/B4: 7.01023	Sterimol/L: 18.0445

Surface and Volume Properties
Accessible surface: 569.203	Positive charged surface: 327.353	Negative charged surface: 241.85	Volume: 301.5
Hydrophobic surface: 353.999	Hydrophilic surface: 215.204

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

MMs02714346
PUBCHEM-ZINC00621461