MMsINC Database Search


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MMsINC code: MMs02773201

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)CC)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O4S/c1-4-21(26(24,25)18-10-8-14(2)9-11-18)13-19(23)20-17-7-5-6-16(12-17)15(3)22/h5-12H,4,13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1261 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.40827	SlogP: 2.84692	Reactive groups: 0

Topological Properties
Globularity: 0.0389698	Sterimol/B1: 2.31541	Sterimol/B2: 2.51064	Sterimol/B3: 5.47968
Sterimol/B4: 7.16223	Sterimol/L: 19.0374

Surface and Volume Properties
Accessible surface: 628.15	Positive charged surface: 355.192	Negative charged surface: 272.958	Volume: 348.75
Hydrophobic surface: 479.083	Hydrophilic surface: 149.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.