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MMsINC code: MMs03583451

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1\C(=C\c2cc(n(c2C)-c2cc(ccc2)C(=O)[O-])C)\C(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5498 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.10838	SlogP: 1.78154	Reactive groups: 0

Topological Properties
Globularity: 0.0668213	Sterimol/B1: 2.18861	Sterimol/B2: 2.31305	Sterimol/B3: 4.42498
Sterimol/B4: 7.51001	Sterimol/L: 17.4276

Surface and Volume Properties
Accessible surface: 547.062	Positive charged surface: 250.719	Negative charged surface: 296.343	Volume: 299.625
Hydrophobic surface: 286.498	Hydrophilic surface: 260.564

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:

MMs03583450
PUBCHEM-ZINC06177824