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MMsINC code: MMs00413167

Type: Neutral
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)=114.625 kcal/mol

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

Topological Properties
Globularity: 0.0705317	Sterimol/B1: 3.96367	Sterimol/B2: 5.31251	Sterimol/B3: 5.40554
Sterimol/B4: 6.02242	Sterimol/L: 18.7054

Surface and Volume Properties
Accessible surface: 678.555	Positive charged surface: 362.103	Negative charged surface: 316.452	Volume: 375.75
Hydrophobic surface: 549.365	Hydrophilic surface: 129.19

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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Ions/Tautomers related molecules

MMs00413168
ASINEX-ZINC04957209