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MMsINC code: MMs00671972

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

s1cccc1C(=O)C1C(N(C(=O)C1=O)c1ncccc1)c1ccccc1OC

InChI:

InChI=1/C21H16N2O4S/c1-27-14-8-3-2-7-13(14)18-17(19(24)15-9-6-12-28-15)20(25)21(26)23(18)16-10-4-5-11-22-16/h2-12,17-18H,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1914 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -4.49497	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.167429	Sterimol/B1: 2.32025	Sterimol/B2: 2.35175	Sterimol/B3: 5.92879
Sterimol/B4: 8.5439	Sterimol/L: 15.891

Surface and Volume Properties
Accessible surface: 603.125	Positive charged surface: 331.787	Negative charged surface: 271.338	Volume: 351.125
Hydrophobic surface: 497.556	Hydrophilic surface: 105.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00671974
CHEMBRIDGE-ZINC01148766