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MMsINC code: MMs02775493

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NC(=O)CCc1ccccc1

InChI:

InChI=1/C17H16N2O3S/c20-15(10-9-12-5-2-1-3-6-12)19-17(23)18-14-8-4-7-13(11-14)16(21)22/h1-8,11H,9-10H2,(H,21,22)(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.242 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.73115	SlogP: 2.83057	Reactive groups: 0

Topological Properties
Globularity: 0.0261925	Sterimol/B1: 2.93692	Sterimol/B2: 3.83717	Sterimol/B3: 4.51952
Sterimol/B4: 4.68043	Sterimol/L: 18.8127

Surface and Volume Properties
Accessible surface: 583.847	Positive charged surface: 327.182	Negative charged surface: 256.664	Volume: 302.25
Hydrophobic surface: 378.426	Hydrophilic surface: 205.421

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

MMs02775494
PUBCHEM-ZINC01126123