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MMsINC code: MMs00606512

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16N2O4S/c1-10-13(16(21)22)4-3-5-14(10)18-17(24)19-15(20)11-6-8-12(23-2)9-7-11/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.183 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.99861	SlogP: 2.82862	Reactive groups: 0

Topological Properties
Globularity: 0.0202083	Sterimol/B1: 2.15867	Sterimol/B2: 2.58421	Sterimol/B3: 3.25919
Sterimol/B4: 6.67896	Sterimol/L: 19.254

Surface and Volume Properties
Accessible surface: 577.15	Positive charged surface: 343.775	Negative charged surface: 233.375	Volume: 307.625
Hydrophobic surface: 384.436	Hydrophilic surface: 192.714

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

MMs00606513
CHEMBRIDGE-ZINC00311510