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MMsINC code: MMs00230732

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C21H18N2O5S/c1-14-11-12-15(20(24)22-18-10-6-5-9-17(18)21(25)26)13-19(14)29(27,28)23-16-7-3-2-4-8-16/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)=92.3871 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.14658	SlogP: 3.74632	Reactive groups: 0

Topological Properties
Globularity: 0.164608	Sterimol/B1: 2.43865	Sterimol/B2: 4.82958	Sterimol/B3: 4.9947
Sterimol/B4: 8.65243	Sterimol/L: 15.5875

Surface and Volume Properties
Accessible surface: 637.274	Positive charged surface: 341.203	Negative charged surface: 296.071	Volume: 359.875
Hydrophobic surface: 448.51	Hydrophilic surface: 188.764

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00230733
ASINEX-ZINC01196235