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MMsINC code: MMs03723784

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)C=1C(N(CCc2ccccc2)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C22H18N2O3S/c25-20(17-7-4-14-28-17)18-19(16-8-11-23-12-9-16)24(22(27)21(18)26)13-10-15-5-2-1-3-6-15/h1-9,11-12,14,19,26H,10,13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6923 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -4.2405	SlogP: 4.05957	Reactive groups: 1

Topological Properties
Globularity: 0.143203	Sterimol/B1: 3.84827	Sterimol/B2: 5.27145	Sterimol/B3: 5.91054
Sterimol/B4: 6.327	Sterimol/L: 17.3889

Surface and Volume Properties
Accessible surface: 619.258	Positive charged surface: 345.063	Negative charged surface: 274.195	Volume: 363.375
Hydrophobic surface: 494.914	Hydrophilic surface: 124.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03723786
PUBCHEM-ZINC06423975