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MMsINC code: MMs01250425

Type: Neutral
Formula: C₂₁H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc2c(nc1Nc1cc(ccc1)C(O)=O)cccc2)c1ccccc1

InChI:

InChI=1/C21H16N4O4S/c26-21(27)14-7-6-8-15(13-14)22-19-20(24-18-12-5-4-11-17(18)23-19)25-30(28,29)16-9-2-1-3-10-16/h1-13H,(H,22,23)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.573 kcal/mol

Physical Properties
Molecular Weight: 420.449 g/mol	logS: -4.55816	SlogP: 3.8724	Reactive groups: 0

Topological Properties
Globularity: 0.139646	Sterimol/B1: 2.37361	Sterimol/B2: 4.65359	Sterimol/B3: 6.55817
Sterimol/B4: 7.20478	Sterimol/L: 15.2364

Surface and Volume Properties
Accessible surface: 625.607	Positive charged surface: 324.158	Negative charged surface: 301.449	Volume: 363.875
Hydrophobic surface: 417.899	Hydrophilic surface: 207.708

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01250426
ENAMINE-ZINC02372028