MMsINC Database Search


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MMsINC code: MMs00221465

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cc(OC(=O)C)ccc2)cc1C

InChI:

InChI=1/C21H18N2O4S/c1-13-11-16(8-9-18(13)23-21(26)19-7-4-10-28-19)22-20(25)15-5-3-6-17(12-15)27-14(2)24/h3-12H,1-2H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.162 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -5.64552	SlogP: 4.48642	Reactive groups: 0

Topological Properties
Globularity: 0.0109602	Sterimol/B1: 2.14579	Sterimol/B2: 2.22269	Sterimol/B3: 3.59981
Sterimol/B4: 8.46874	Sterimol/L: 21.147

Surface and Volume Properties
Accessible surface: 673.896	Positive charged surface: 342.708	Negative charged surface: 331.188	Volume: 360.5
Hydrophobic surface: 560.06	Hydrophilic surface: 113.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.