MMsINC Database Search


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MMsINC code: MMs00164253

Type: Neutral
Formula: C₂₂H₁₈N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C22H18N2O6S/c1-14(25)15-9-11-17(12-10-15)24-31(29,30)18-6-4-5-16(13-18)21(26)23-20-8-3-2-7-19(20)22(27)28/h2-13,24H,1H3,(H,23,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3327 kcal/mol

Physical Properties
Molecular Weight: 438.46 g/mol	logS: -5.29838	SlogP: 3.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0959904	Sterimol/B1: 2.73097	Sterimol/B2: 3.75425	Sterimol/B3: 5.83968
Sterimol/B4: 7.352	Sterimol/L: 18.8839

Surface and Volume Properties
Accessible surface: 677.824	Positive charged surface: 353.185	Negative charged surface: 324.639	Volume: 379.875
Hydrophobic surface: 442.194	Hydrophilic surface: 235.63

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

MMs00164254
ASINEX-ZINC00787695