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MMsINC code: MMs00626908

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H16N2O3S/c1-2-11-6-8-12(9-7-11)15(20)19-17(23)18-14-5-3-4-13(10-14)16(21)22/h3-10H,2H2,1H3,(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)=117.085 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.7769	SlogP: 3.07397	Reactive groups: 0

Topological Properties
Globularity: 0.0262634	Sterimol/B1: 2.31899	Sterimol/B2: 4.14668	Sterimol/B3: 4.69728
Sterimol/B4: 4.80756	Sterimol/L: 18.6356

Surface and Volume Properties
Accessible surface: 575.992	Positive charged surface: 322.208	Negative charged surface: 253.783	Volume: 300.625
Hydrophobic surface: 353.999	Hydrophilic surface: 221.993

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

MMs00626909
CHEMBRIDGE-ZINC00471186