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MMsINC code: MMs01406297

Type: Neutral
Formula: C₂₁H₁₈N₂O₆S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1

InChI:

InChI=1/C21H18N2O6S/c22-30(26,27)17-12-10-15(11-13-17)23-20(24)14-28-21(25)18-8-4-5-9-19(18)29-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)(H2,22,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9539 kcal/mol

Physical Properties
Molecular Weight: 426.449 g/mol	logS: -5.77236	SlogP: 2.9218	Reactive groups: 0

Topological Properties
Globularity: 0.0228776	Sterimol/B1: 2.75557	Sterimol/B2: 3.49409	Sterimol/B3: 3.5217
Sterimol/B4: 7.15192	Sterimol/L: 22.5634

Surface and Volume Properties
Accessible surface: 702.297	Positive charged surface: 384.336	Negative charged surface: 317.961	Volume: 371.625
Hydrophobic surface: 491.664	Hydrophilic surface: 210.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01406298
ENAMINE-ZINC03380014