MMsINC Database Search


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MMsINC code: MMs00310556

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(OCC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H22N2O5S/c1-3-26-19(23)18(13-15-7-5-4-6-8-15)21-27(24,25)17-11-9-16(10-12-17)20-14(2)22/h4-12,18,21H,3,13H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6049 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.99706	SlogP: 2.09767	Reactive groups: 0

Topological Properties
Globularity: 0.0800725	Sterimol/B1: 2.11159	Sterimol/B2: 3.38537	Sterimol/B3: 4.03991
Sterimol/B4: 9.83132	Sterimol/L: 17.8862

Surface and Volume Properties
Accessible surface: 637.364	Positive charged surface: 377.994	Negative charged surface: 259.37	Volume: 358
Hydrophobic surface: 484.966	Hydrophilic surface: 152.398

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: no related molecules available.