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MMsINC code: MMs00208784

Type: Neutral
Formula: C₂₁H₁₈N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H18N2O6S/c1-29-19-11-3-2-10-18(19)23-30(27,28)17-9-5-6-14(13-17)20(24)22-16-8-4-7-15(12-16)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.214 kcal/mol

Physical Properties
Molecular Weight: 426.449 g/mol	logS: -5.03649	SlogP: 3.4465	Reactive groups: 0

Topological Properties
Globularity: 0.162627	Sterimol/B1: 2.2236	Sterimol/B2: 4.15694	Sterimol/B3: 7.22672
Sterimol/B4: 7.34869	Sterimol/L: 16.5424

Surface and Volume Properties
Accessible surface: 665.425	Positive charged surface: 375.836	Negative charged surface: 289.589	Volume: 369.125
Hydrophobic surface: 455.543	Hydrophilic surface: 209.882

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

MMs00208785
ASINEX-ZINC00888069