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MMsINC code: MMs00748588

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C19H20N2O4S/c1-3-10-25-15-8-6-13(7-9-15)17(22)21-19(26)20-16-11-14(18(23)24)5-4-12(16)2/h4-9,11H,3,10H2,1-2H3,(H,23,24)(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.506 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.52759	SlogP: 3.60882	Reactive groups: 0

Topological Properties
Globularity: 0.0240374	Sterimol/B1: 2.50721	Sterimol/B2: 3.81175	Sterimol/B3: 4.26065
Sterimol/B4: 5.89573	Sterimol/L: 20.8443

Surface and Volume Properties
Accessible surface: 656.112	Positive charged surface: 385.854	Negative charged surface: 270.258	Volume: 344.875
Hydrophobic surface: 433.539	Hydrophilic surface: 222.573

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

MMs00748589
CHEMBRIDGE-ZINC02997521