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MMsINC code: MMs00413168

Type: Tautomer
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1N\C=C/C(=O)c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O4S/c1-28-18-9-7-8-17(16-18)22(25)14-15-23-20-12-5-6-13-21(20)24-29(26,27)19-10-3-2-4-11-19/h2-16,23-24H,1H3/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.521 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.26538	SlogP: 4.3045	Reactive groups: 1

Topological Properties
Globularity: 0.0849815	Sterimol/B1: 3.5908	Sterimol/B2: 3.95101	Sterimol/B3: 5.20219
Sterimol/B4: 7.31381	Sterimol/L: 16.6621

Surface and Volume Properties
Accessible surface: 665.605	Positive charged surface: 364.742	Negative charged surface: 300.863	Volume: 373.125
Hydrophobic surface: 561.873	Hydrophilic surface: 103.732

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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Parent related molecule:

MMs00413167
ASINEX-ZINC04957209