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MMsINC code: MMs01942227

Type: Ionized
Formula: C₁₉H₁₁N₂O₄S₂-

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N(c2cc(O)c(cc2)C(=O)[O-])C1
=S

InChI:

InChI=1/C19H12N2O4S2/c22-15-8-11(5-6-13(15)18(24)25)21-17(23)16(27-19(21)26)7-10-9-20-14-4-2-1-3-12(10)14/h1-9,20,22H,(H,24,25)/p-1/b16-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5666 kcal/mol

Physical Properties
Molecular Weight: 395.439 g/mol	logS: -6.21961	SlogP: 2.6428	Reactive groups: 0

Topological Properties
Globularity: 0.0342677	Sterimol/B1: 2.50361	Sterimol/B2: 2.85555	Sterimol/B3: 4.1611
Sterimol/B4: 7.96399	Sterimol/L: 18.9479

Surface and Volume Properties
Accessible surface: 598.385	Positive charged surface: 240.382	Negative charged surface: 351.795	Volume: 331.875
Hydrophobic surface: 309.329	Hydrophilic surface: 289.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01942226
IBS-ZINC05346895