MMsINC Database Search


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MMsINC code: MMs03513657

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(\N=C\c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C23H24N2O3S/c1-3-28-22-13-9-19(10-14-22)17-24-21-11-15-23(16-12-21)29(26,27)25(2)18-20-7-5-4-6-8-20/h4-17H,3,18H2,1-2H3/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5967 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.36867	SlogP: 4.923	Reactive groups: 0

Topological Properties
Globularity: 0.0250919	Sterimol/B1: 2.49334	Sterimol/B2: 3.56379	Sterimol/B3: 5.00665
Sterimol/B4: 5.26661	Sterimol/L: 24.0212

Surface and Volume Properties
Accessible surface: 710.571	Positive charged surface: 437.204	Negative charged surface: 273.367	Volume: 396.375
Hydrophobic surface: 611.357	Hydrophilic surface: 99.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.