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MMsINC code: MMs01954962

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CC(=O)Nc2ccccc2C(O)=O)C1=S

InChI:

InChI=1/C17H12N2O4S3/c20-14(18-12-6-2-1-5-11(12)16(22)23)9-19-15(21)13(26-17(19)24)8-10-4-3-7-25-10/h1-8H,9H2,(H,18,20)(H,22,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1996 kcal/mol

Physical Properties
Molecular Weight: 404.491 g/mol	logS: -6.01045	SlogP: 3.2862	Reactive groups: 0

Topological Properties
Globularity: 0.073971	Sterimol/B1: 2.66283	Sterimol/B2: 3.20403	Sterimol/B3: 4.4635
Sterimol/B4: 8.47013	Sterimol/L: 16.2277

Surface and Volume Properties
Accessible surface: 603.98	Positive charged surface: 270.198	Negative charged surface: 333.783	Volume: 332
Hydrophobic surface: 359.508	Hydrophilic surface: 244.472

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01954963
IBS-ZINC05529058