MMsINC Database Search


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MMsINC code: MMs01459843

Type: Neutral
Formula: C₂₃H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C23H22N2O6S/c1-25(19-11-13-20(30-2)14-12-19)32(28,29)21-10-6-7-17(15-21)23(27)31-16-22(26)24-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.839 kcal/mol

Physical Properties
Molecular Weight: 454.503 g/mol	logS: -5.55084	SlogP: 3.3158	Reactive groups: 0

Topological Properties
Globularity: 0.0485883	Sterimol/B1: 2.40631	Sterimol/B2: 3.06064	Sterimol/B3: 5.1015
Sterimol/B4: 8.6914	Sterimol/L: 21.258

Surface and Volume Properties
Accessible surface: 736.003	Positive charged surface: 440.944	Negative charged surface: 295.059	Volume: 409.75
Hydrophobic surface: 585.23	Hydrophilic surface: 150.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.