MMsINC Database Search


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MMsINC code: MMs03561824

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C19H22N2O4S/c1-14-4-8-16(9-5-14)21-26(23,24)18-10-6-15(7-11-18)19(22)20-13-17-3-2-12-25-17/h4-11,17,21H,2-3,12-13H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6066 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.36179	SlogP: 2.70462	Reactive groups: 0

Topological Properties
Globularity: 0.0844417	Sterimol/B1: 2.21498	Sterimol/B2: 4.04335	Sterimol/B3: 4.35221
Sterimol/B4: 9.19195	Sterimol/L: 17.8693

Surface and Volume Properties
Accessible surface: 644.176	Positive charged surface: 404.018	Negative charged surface: 240.158	Volume: 345.875
Hydrophobic surface: 510.821	Hydrophilic surface: 133.355

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.