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MMsINC code: MMs02593449

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1\C(=C/c2oc(cc2)C)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C17H14N2O4S/c1-9-3-5-11(16(21)22)7-13(9)18-17-19-15(20)14(24-17)8-12-6-4-10(2)23-12/h3-8H,1-2H3,(H,21,22)(H,18,19,20)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7177 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.46457	SlogP: 2.34234	Reactive groups: 0

Topological Properties
Globularity: 0.0101835	Sterimol/B1: 2.24945	Sterimol/B2: 2.77855	Sterimol/B3: 2.93189
Sterimol/B4: 8.32118	Sterimol/L: 16.8307

Surface and Volume Properties
Accessible surface: 585.903	Positive charged surface: 281.823	Negative charged surface: 304.08	Volume: 303.25
Hydrophobic surface: 388.742	Hydrophilic surface: 197.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02593448
OTAVA-ZINC05372716