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MMsINC code: MMs00606727

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1ccccc1C

InChI:

InChI=1/C17H16N2O3S/c1-10-6-3-4-7-12(10)15(20)19-17(23)18-14-9-5-8-13(11(14)2)16(21)22/h3-9H,1-2H3,(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)=145.54 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.42215	SlogP: 3.12844	Reactive groups: 0

Topological Properties
Globularity: 0.0283982	Sterimol/B1: 2.54448	Sterimol/B2: 2.58437	Sterimol/B3: 3.86913
Sterimol/B4: 6.59095	Sterimol/L: 17.5445

Surface and Volume Properties
Accessible surface: 555.48	Positive charged surface: 311.36	Negative charged surface: 244.12	Volume: 300.375
Hydrophobic surface: 382.26	Hydrophilic surface: 173.22

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

MMs00606728
CHEMBRIDGE-ZINC00312324