MMsINC Database Search


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MMsINC code: MMs02951956

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H22N2O4S/c1-14(16-8-5-4-6-9-16)20-19(23)13-21(26(3,24)25)18-11-7-10-17(12-18)15(2)22/h4-12,14H,13H2,1-3H3,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9468 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.87839	SlogP: 2.6281	Reactive groups: 0

Topological Properties
Globularity: 0.104758	Sterimol/B1: 2.38331	Sterimol/B2: 3.91457	Sterimol/B3: 5.10018
Sterimol/B4: 6.32689	Sterimol/L: 17.3563

Surface and Volume Properties
Accessible surface: 624.467	Positive charged surface: 332.707	Negative charged surface: 291.759	Volume: 348.75
Hydrophobic surface: 475.302	Hydrophilic surface: 149.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.