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MMsINC code: MMs02602044

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S

SMILES:

S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/c1ccc(O)cc1

InChI:

InChI=1/C17H12N2O4S/c20-13-7-5-12(6-8-13)18-17-19-15(21)14(24-17)9-10-1-3-11(4-2-10)16(22)23/h1-9,20H,(H,22,23)(H,18,19,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2057 kcal/mol

Physical Properties
Molecular Weight: 340.359 g/mol	logS: -4.61674	SlogP: 2.982	Reactive groups: 0

Topological Properties
Globularity: 0.0275951	Sterimol/B1: 2.097	Sterimol/B2: 3.8583	Sterimol/B3: 4.59855
Sterimol/B4: 5.20642	Sterimol/L: 17.5362

Surface and Volume Properties
Accessible surface: 562.464	Positive charged surface: 290.834	Negative charged surface: 271.629	Volume: 295.75
Hydrophobic surface: 307.687	Hydrophilic surface: 254.777

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

MMs02602045
OTAVA-ZINC05555330